2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide

C23H28ClN3O2S — CID 57407025

IUPAC2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)C1(C)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N(CC)C1=O
InChIInChI=1S/C23H28ClN3O2S/c1-7-25-20(28)14(4)23(6)22(29)27(8-2)21-18(13(3)15(5)30-21)19(26-23)16-9-11-17(24)12-10-16/h9-12,14H,7-8H2,1-6H3,(H,25,28)
InChIKeyQWQGVXNQDFBTOR-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.75
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide

2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide (PubChem CID 57407025) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide
PubChem CID57407025
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide
SMILESCCNC(=O)C(C)C1(C)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N(CC)C1=O
InChIInChI=1S/C23H28ClN3O2S/c1-7-25-20(28)14(4)23(6)22(29)27(8-2)21-18(13(3)15(5)30-21)19(26-23)16-9-11-17(24)12-10-16/h9-12,14H,7-8H2,1-6H3,(H,25,28)
InChIKeyQWQGVXNQDFBTOR-UHFFFAOYSA-N
XLogP4.75
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1'R,9S)-7-(4-chlorophenyl)-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,2'-cyclopropane]-1'-yl]-N-ethylacetamide
CID 118595660
N-[[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]methyl]-2,2-dimethylpropanamide
CID 131971411
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975
2-[5-(4-chlorophenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N,N-dicyclohexylacetamide
CID 3187968
7-(4-chlorophenyl)-N,4,5,9,13-pentamethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-amine
CID 57405434
2-[7-(4-chlorophenyl)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 123436752
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[(2R)-2-hydroxypropyl]acetamide
CID 126693180
1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-prop-2-ynylacetamide
CID 139036033
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
(2'R,9S)-7-(4-chlorophenyl)-2'-ethyl-4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]
CID 90364369
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide
CID 158398498

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide (CID 57407025) is 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide is CCNC(=O)C(C)C1(C)N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N(CC)C1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide?
The InChIKey is QWQGVXNQDFBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-7-25-20(28)14(4)23(6)22(29)27(8-2)21-18(13(3)15(5)30-21)19(26-23)16-9-11-17(24)12-10-16/h9-12,14H,7-8H2,1-6H3,(H,25,28).
What are the key properties of 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide?
2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide has a molecular weight of 446.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-ethyl-3,6,7-trimethyl-2-oxothieno[2,3-e][1,4]diazepin-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 57407025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).