5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide

C16H15N3O2S3 — CID 4514009

IUPAC5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
SMILESCc1cc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cs1
InChIInChI=1S/C16H15N3O2S3/c1-8-6-9(7-23-8)13(20)18-19-15(21)12-10-4-2-3-5-11(10)24-14(12)17-16(19)22/h6-7H,2-5H2,1H3,(H,17,22)(H,18,20)
InChIKeyBGOGXSOOEOYJGO-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.75
Rot. Bonds2

About 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide

5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide (PubChem CID 4514009) has the molecular formula C16H15N3O2S3 and a molecular weight of 377.52 g/mol. Its IUPAC name is 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
PubChem CID4514009
Molecular FormulaC16H15N3O2S3
Molecular Weight377.52 g/mol
Exact Mass377.03
IUPAC Name5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
SMILESCc1cc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cs1
InChIInChI=1S/C16H15N3O2S3/c1-8-6-9(7-23-8)13(20)18-19-15(21)12-10-4-2-3-5-11(10)24-14(12)17-16(19)22/h6-7H,2-5H2,1H3,(H,17,22)(H,18,20)
InChIKeyBGOGXSOOEOYJGO-UHFFFAOYSA-N
XLogP3.75
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide
CID 17379232
N-(5,6-dimethyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167304
N-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3266582
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
CID 4632861
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
N-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-benzothiophene-3-carboxamide
CID 3259120
5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide
CID 27521629
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2346388
3-(2,4-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2380447
4-(2,4-dichlorophenoxy)-N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)butanamide
CID 17379235

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide?
The IUPAC name of 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide (CID 4514009) is 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide is Cc1cc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CCCC4)cs1.
What is the InChIKey of 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide?
The InChIKey is BGOGXSOOEOYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S3/c1-8-6-9(7-23-8)13(20)18-19-15(21)12-10-4-2-3-5-11(10)24-14(12)17-16(19)22/h6-7H,2-5H2,1H3,(H,17,22)(H,18,20).
What are the key properties of 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide?
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide has a molecular weight of 377.52 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide is sourced from PubChem (CID 4514009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).