1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one

C18H15N5O2S2 — CID 45034464

IUPAC1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2nc3sc(C(C)=O)c(N)c3c(-c3ccccc3)n12
InChIInChI=1S/C18H15N5O2S2/c1-9(24)8-26-18-22-21-17-20-16-12(13(19)15(27-16)10(2)25)14(23(17)18)11-6-4-3-5-7-11/h3-7H,8,19H2,1-2H3
InChIKeyQCMRWOCOUMHYDC-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.47
Rot. Bonds5

About 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one

1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one (PubChem CID 45034464) has the molecular formula C18H15N5O2S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one
PubChem CID45034464
Molecular FormulaC18H15N5O2S2
Molecular Weight397.49 g/mol
Exact Mass397.07
IUPAC Name1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc2nc3sc(C(C)=O)c(N)c3c(-c3ccccc3)n12
InChIInChI=1S/C18H15N5O2S2/c1-9(24)8-26-18-22-21-17-20-16-12(13(19)15(27-16)10(2)25)14(23(17)18)11-6-4-3-5-7-11/h3-7H,8,19H2,1-2H3
InChIKeyQCMRWOCOUMHYDC-UHFFFAOYSA-N
XLogP3.47
TPSA103.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one with MolForge

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Related Compounds

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ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
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ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
1-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 4587115
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one (CID 45034464) is 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc2nc3sc(C(C)=O)c(N)c3c(-c3ccccc3)n12.
What is the InChIKey of 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one?
The InChIKey is QCMRWOCOUMHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S2/c1-9(24)8-26-18-22-21-17-20-16-12(13(19)15(27-16)10(2)25)14(23(17)18)11-6-4-3-5-7-11/h3-7H,8,19H2,1-2H3.
What are the key properties of 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one?
1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one has a molecular weight of 397.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 45034464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).