(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C23H25ClN4OS2 — CID 2041413

IUPAC(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4
InChIInChI=1S/C23H25ClN4OS2/c1-13(2)10-11-30-23-26-25-22-27(16-7-5-15(24)6-8-16)20(29)19-17-12-14(3)4-9-18(17)31-21(19)28(22)23/h5-8,13-14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyIAKDTNFHYQOOCP-AWEZNQCLSA-N
MW473.07 g/mol
LogP6.01
Rot. Bonds5

About (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 2041413) has the molecular formula C23H25ClN4OS2 and a molecular weight of 473.07 g/mol. Its IUPAC name is (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID2041413
Molecular FormulaC23H25ClN4OS2
Molecular Weight473.07 g/mol
Exact Mass472.12
IUPAC Name(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4
InChIInChI=1S/C23H25ClN4OS2/c1-13(2)10-11-30-23-26-25-22-27(16-7-5-15(24)6-8-16)20(29)19-17-12-14(3)4-9-18(17)31-21(19)28(22)23/h5-8,13-14H,4,9-12H2,1-3H3/t14-/m0/s1
InChIKeyIAKDTNFHYQOOCP-AWEZNQCLSA-N
XLogP6.01
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.07
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 2041413) is (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)CCSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4.
What is the InChIKey of (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is IAKDTNFHYQOOCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25ClN4OS2/c1-13(2)10-11-30-23-26-25-22-27(16-7-5-15(24)6-8-16)20(29)19-17-12-14(3)4-9-18(17)31-21(19)28(22)23/h5-8,13-14H,4,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
(12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 473.07 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-(4-chlorophenyl)-12-methyl-3-(3-methylbutylsulfanyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 2041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).