4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one

C24H23N5OS2 — CID 3203762

IUPAC4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one
SMILESCCc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CCC(C)C3
InChIInChI=1S/C24H23N5OS2/c1-3-19-26-23-21(16-9-8-13(2)10-18(16)32-23)22-27-28-24(29(19)22)31-12-14-11-20(30)25-17-7-5-4-6-15(14)17/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,25,30)
InChIKeyIHNPUBDBOGBZTH-UHFFFAOYSA-N
MW461.62 g/mol
LogP5.16
Rot. Bonds4

About 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one

4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 3203762) has the molecular formula C24H23N5OS2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one
PubChem CID3203762
Molecular FormulaC24H23N5OS2
Molecular Weight461.62 g/mol
Exact Mass461.13
IUPAC Name4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one
SMILESCCc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CCC(C)C3
InChIInChI=1S/C24H23N5OS2/c1-3-19-26-23-21(16-9-8-13(2)10-18(16)32-23)22-27-28-24(29(19)22)31-12-14-11-20(30)25-17-7-5-4-6-15(14)17/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,25,30)
InChIKeyIHNPUBDBOGBZTH-UHFFFAOYSA-N
XLogP5.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-ethyl-5-ethylsulfanyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3203747
N'-acetyl-2-[[(13S)-7-ethyl-13-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]acetohydrazide
CID 7383304
2-[(7-ethyl-13-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-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3203755
2-[(7-ethyl-13-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-(2-methoxy-5-methylphenyl)acetamide
CID 3203788
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
(7S)-3-ethyl-7-methyl-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27713659
2-[[(13R)-7-cyclopropyl-13-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]acetamide
CID 6557734
7-methyl-2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4287435
4-[(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 1466839
(7S)-7-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460231
(13R)-13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 947953
2-[[(13S)-7,13-dimethyl-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,N-diethylacetamide
CID 7383286

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one (CID 3203762) is 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one is CCc1nc2sc3c(c2c2nnc(SCc4cc(=O)[nH]c5ccccc45)n12)CCC(C)C3.
What is the InChIKey of 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is IHNPUBDBOGBZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS2/c1-3-19-26-23-21(16-9-8-13(2)10-18(16)32-23)22-27-28-24(29(19)22)31-12-14-11-20(30)25-17-7-5-4-6-15(14)17/h4-7,11,13H,3,8-10,12H2,1-2H3,(H,25,30).
What are the key properties of 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one?
4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 461.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-13-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)sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 3203762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).