6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one

C18H15N3O2S3 — CID 135896770

IUPAC6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H15N3O2S3/c1-21-17(23)15(16(22)20-18(21)24)11-9-14(13-7-4-8-25-13)26-12-6-3-2-5-10(12)19-11/h2-8,14,23H,9H2,1H3,(H,20,22,24)
InChIKeyDXVCHQSFLNTNEW-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.57
Rot. Bonds2

About 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one

6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one (PubChem CID 135896770) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one
PubChem CID135896770
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC Name6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one
SMILESCn1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C18H15N3O2S3/c1-21-17(23)15(16(22)20-18(21)24)11-9-14(13-7-4-8-25-13)26-12-6-3-2-5-10(12)19-11/h2-8,14,23H,9H2,1H3,(H,20,22,24)
InChIKeyDXVCHQSFLNTNEW-UHFFFAOYSA-N
XLogP4.57
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896769
1-(3,5-dimethylphenyl)-6-hydroxy-5-[(2R)-2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805166
6-hydroxy-5-[(2S)-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879685
6-hydroxy-1-(2-methoxyphenyl)-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidine-2,4-dione
CID 135594923
6-hydroxy-1-methyl-5-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]pyrimidine-2,4-dione
CID 136805198
1-butyl-6-hydroxy-5-[(2R)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879798
1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136879816
5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136917263
1-butyl-5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896777
1-butyl-5-[2-(2-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896787
1-butyl-6-hydroxy-5-[(2S)-2-(3-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879651
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one (CID 135896770) is 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one is Cn1c(O)c(C2=Nc3ccccc3SC(c3cccs3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one?
The InChIKey is DXVCHQSFLNTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-21-17(23)15(16(22)20-18(21)24)11-9-14(13-7-4-8-25-13)26-12-6-3-2-5-10(12)19-11/h2-8,14,23H,9H2,1H3,(H,20,22,24).
What are the key properties of 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one?
6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one has a molecular weight of 401.54 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-2-sulfanylidene-5-(2-thiophen-2-yl-2,3-dihydro-1,5-benzothiazepin-4-yl)pyrimidin-4-one is sourced from PubChem (CID 135896770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).