7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C30H27ClN4O4S2 — CID 11273476

IUPAC7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)Cn1c2ccc(C(=O)c3scc(S(C)(=O)=O)c3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H27ClN4O4S2/c1-14(2)11-35-21-8-5-15(28(36)29-26(31)22(13-40-29)41(4,38)39)9-17(21)24-18-10-32-30(37)25(18)23-16(27(24)35)6-7-20-19(23)12-34(3)33-20/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H,32,37)
InChIKeyBLBLTBKQNDEUBP-UHFFFAOYSA-N
MW607.16 g/mol
LogP5.54
Rot. Bonds5

About 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11273476) has the molecular formula C30H27ClN4O4S2 and a molecular weight of 607.16 g/mol. Its IUPAC name is 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11273476
Molecular FormulaC30H27ClN4O4S2
Molecular Weight607.16 g/mol
Exact Mass606.12
IUPAC Name7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)Cn1c2ccc(C(=O)c3scc(S(C)(=O)=O)c3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C30H27ClN4O4S2/c1-14(2)11-35-21-8-5-15(28(36)29-26(31)22(13-40-29)41(4,38)39)9-17(21)24-18-10-32-30(37)25(18)23-16(27(24)35)6-7-20-19(23)12-34(3)33-20/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H,32,37)
InChIKeyBLBLTBKQNDEUBP-UHFFFAOYSA-N
XLogP5.54
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Related Compounds

7-(3-chlorothiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11443940
7-(furan-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11375010
19-methyl-3-propyl-7-(thiophene-2-carbonyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 11454462
1-(4-fluorophenyl)-3-[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]urea
CID 46836981
N,N-diethyl-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11466424
N-(2,6-dimethylphenyl)-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11330463
N-(6-methoxy-3-pyridinyl)-2-[[19-methyl-3-(2-methylpropyl)-14-oxo-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl]oxy]acetamide
CID 11180547
7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 46836917
19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-7-[1-(propan-2-yloxyamino)ethenyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 123188227
7-amino-19-methyl-3-(2-methylpropyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 158774093
1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea
CID 46836237
7-ethanimidoyl-19-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one;2-methylpropan-2-ol
CID 143073568

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11273476) is 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CC(C)Cn1c2ccc(C(=O)c3scc(S(C)(=O)=O)c3Cl)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is BLBLTBKQNDEUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4S2/c1-14(2)11-35-21-8-5-15(28(36)29-26(31)22(13-40-29)41(4,38)39)9-17(21)24-18-10-32-30(37)25(18)23-16(27(24)35)6-7-20-19(23)12-34(3)33-20/h5,8-9,12-14H,6-7,10-11H2,1-4H3,(H,32,37).
What are the key properties of 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 607.16 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methylsulfonylthiophene-2-carbonyl)-19-methyl-3-(2-methylpropyl)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11273476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).