2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

C20H20N2O4S2 — CID 53377403

IUPAC2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid
SMILESO=C(NC(=S)Nc1sc2c(c1C(=O)O)CC1(CCCC1)OC2)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-16(12-6-2-1-3-7-12)21-19(27)22-17-15(18(24)25)13-10-20(8-4-5-9-20)26-11-14(13)28-17/h1-3,6-7H,4-5,8-11H2,(H,24,25)(H2,21,22,23,27)
InChIKeyVNNQNVOTFSXEHY-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.96
Rot. Bonds3

About 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid (PubChem CID 53377403) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid.

Molecular Properties

Compound Name2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid
PubChem CID53377403
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid
SMILESO=C(NC(=S)Nc1sc2c(c1C(=O)O)CC1(CCCC1)OC2)c1ccccc1
InChIInChI=1S/C20H20N2O4S2/c23-16(12-6-2-1-3-7-12)21-19(27)22-17-15(18(24)25)13-10-20(8-4-5-9-20)26-11-14(13)28-17/h1-3,6-7H,4-5,8-11H2,(H,24,25)(H2,21,22,23,27)
InChIKeyVNNQNVOTFSXEHY-UHFFFAOYSA-N
XLogP3.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethoxy-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 90382002
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
2-benzamido-4,4-dimethyl-5,6-dihydrocyclopenta[b]thiophene-3-carboxylic acid
CID 139396783
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 1212809
2-(acetylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 21148233
ethyl 2-[(4-benzoylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4150620
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
ethyl (5S)-2-(benzoylcarbamothioylamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1362225
N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
CID 899430
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082

Frequently Asked Questions

What is the IUPAC name of 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid?
The IUPAC name of 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid (CID 53377403) is 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid.
What is the SMILES notation for 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid?
The canonical SMILES for 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid is O=C(NC(=S)Nc1sc2c(c1C(=O)O)CC1(CCCC1)OC2)c1ccccc1.
What is the InChIKey of 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid?
The InChIKey is VNNQNVOTFSXEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-16(12-6-2-1-3-7-12)21-19(27)22-17-15(18(24)25)13-10-20(8-4-5-9-20)26-11-14(13)28-17/h1-3,6-7H,4-5,8-11H2,(H,24,25)(H2,21,22,23,27).
What are the key properties of 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid?
2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid is sourced from PubChem (CID 53377403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).