3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one

C19H17ClN4O2S2 — CID 24599748

IUPAC3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
SMILESNc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12
InChIInChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23)
InChIKeySKBUXHOZZMRWPW-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.24
Rot. Bonds3

About 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one

3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one (PubChem CID 24599748) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
PubChem CID24599748
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
SMILESNc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12
InChIInChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23)
InChIKeySKBUXHOZZMRWPW-UHFFFAOYSA-N
XLogP4.24
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
1-(4-chlorobenzoyl)-3-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24607862
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
CID 41471035
(3S)-1-(4-chlorobenzoyl)-3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41189660
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 24597690
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949
2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-7-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3575184

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The IUPAC name of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one (CID 24599748) is 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The canonical SMILES for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one is Nc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2sccc12.
What is the InChIKey of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
The InChIKey is SKBUXHOZZMRWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c20-12-6-4-11(5-7-12)17(25)24-9-2-1-3-14(18(24)26)28-19-22-15(21)13-8-10-27-16(13)23-19/h4-8,10,14H,1-3,9H2,(H2,21,22,23).
What are the key properties of 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one?
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one has a molecular weight of 432.96 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one is sourced from PubChem (CID 24599748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).