1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

C22H22N4OS2 — CID 1465939

IUPAC1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
SMILESCC(C)c1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCCC3
InChIInChI=1S/C22H22N4OS2/c1-13(2)19-23-21-18(15-10-6-7-11-17(15)29-21)20-24-25-22(26(19)20)28-12-16(27)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyRSFCAFRQKWCFCP-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.32
Rot. Bonds5

About 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone

1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (PubChem CID 1465939) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
PubChem CID1465939
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
SMILESCC(C)c1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCCC3
InChIInChI=1S/C22H22N4OS2/c1-13(2)19-23-21-18(15-10-6-7-11-17(15)29-21)20-24-25-22(26(19)20)28-12-16(27)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyRSFCAFRQKWCFCP-UHFFFAOYSA-N
XLogP5.32
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenylethanone
CID 1079802
ethyl 2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetate
CID 1465563
1-[(3R)-3-methylpiperidin-1-yl]-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1465964
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 3197571
2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3218880
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 1440058
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
2-[[(13S)-13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1466002
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1078631
ethyl 2-[(13-methyl-7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetate
CID 3206422

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone (CID 1465939) is 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)c4ccccc4)n12)CCCC3.
What is the InChIKey of 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?
The InChIKey is RSFCAFRQKWCFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-13(2)19-23-21-18(15-10-6-7-11-17(15)29-21)20-24-25-22(26(19)20)28-12-16(27)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3.
What are the key properties of 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone?
1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone has a molecular weight of 422.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(7-propan-2-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 1465939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).