N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

C16H15N3O4S2 — CID 70003307

IUPACN-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESO=C1Nc2sc(C(=O)NC3CCS(=O)(=O)C3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C16H15N3O4S2/c20-14-11(6-9-2-1-4-17-9)12-7-13(24-16(12)19-14)15(21)18-10-3-5-25(22,23)8-10/h1-2,4,6-7,10,17H,3,5,8H2,(H,18,21)(H,19,20)
InChIKeyVPGGXUIMUIMKMJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.49
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (PubChem CID 70003307) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
PubChem CID70003307
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESO=C1Nc2sc(C(=O)NC3CCS(=O)(=O)C3)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C16H15N3O4S2/c20-14-11(6-9-2-1-4-17-9)12-7-13(24-16(12)19-14)15(21)18-10-3-5-25(22,23)8-10/h1-2,4,6-7,10,17H,3,5,8H2,(H,18,21)(H,19,20)
InChIKeyVPGGXUIMUIMKMJ-UHFFFAOYSA-N
XLogP1.49
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxylate
CID 91334341
N-[2-(N-ethyl-3-methylanilino)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 70004145
N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide
CID 125418912
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)pyridazine-3-carboxamide
CID 110852783
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-(1,1-dioxothiolan-3-yl)-5-morpholin-4-yl-4-pyridin-4-ylthiophene-2-carboxamide
CID 110237363
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (CID 70003307) is N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is O=C1Nc2sc(C(=O)NC3CCS(=O)(=O)C3)cc2C1=Cc1ccc[nH]1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The InChIKey is VPGGXUIMUIMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c20-14-11(6-9-2-1-4-17-9)12-7-13(24-16(12)19-14)15(21)18-10-3-5-25(22,23)8-10/h1-2,4,6-7,10,17H,3,5,8H2,(H,18,21)(H,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 70003307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).