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

C20H17N3O2S3 — CID 3259120

IUPACN-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C20H17N3O2S3/c1-10-6-7-12-15(8-10)28-18-16(12)19(25)23(20(26)21-18)22-17(24)13-9-27-14-5-3-2-4-11(13)14/h2-5,9-10H,6-8H2,1H3,(H,21,26)(H,22,24)
InChIKeyORGZJJTYHBRPEZ-UHFFFAOYSA-N
MW427.58 g/mol
LogP4.84
Rot. Bonds2

About 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

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 (PubChem CID 3259120) has the molecular formula C20H17N3O2S3 and a molecular weight of 427.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-benzothiophene-3-carboxamide
PubChem CID3259120
Molecular FormulaC20H17N3O2S3
Molecular Weight427.58 g/mol
Exact Mass427.05
IUPAC NameN-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5ccccc45)c(=O)c23)C1
InChIInChI=1S/C20H17N3O2S3/c1-10-6-7-12-15(8-10)28-18-16(12)19(25)23(20(26)21-18)22-17(24)13-9-27-14-5-3-2-4-11(13)14/h2-5,9-10H,6-8H2,1H3,(H,21,26)(H,22,24)
InChIKeyORGZJJTYHBRPEZ-UHFFFAOYSA-N
XLogP4.84
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(sc3[nH]c(=S)n(NC(=O)c4csc5ccccc45)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is ORGZJJTYHBRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S3/c1-10-6-7-12-15(8-10)28-18-16(12)19(25)23(20(26)21-18)22-17(24)13-9-27-14-5-3-2-4-11(13)14/h2-5,9-10H,6-8H2,1H3,(H,21,26)(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 427.58 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3259120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).