2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C20H17N5O4S3 — CID 86577340

IUPAC2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccccc1)C2
InChIInChI=1S/C20H17N5O4S3/c21-17(26)16-12-8-9-24(20(30)22-11-4-2-1-3-5-11)10-14(12)32-19(16)23-18(27)13-6-7-15(31-13)25(28)29/h1-7H,8-10H2,(H2,21,26)(H,22,30)(H,23,27)
InChIKeySLLLXXOUODLESG-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.82
Rot. Bonds5

About 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 86577340) has the molecular formula C20H17N5O4S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID86577340
Molecular FormulaC20H17N5O4S3
Molecular Weight487.59 g/mol
Exact Mass487.04
IUPAC Name2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccccc1)C2
InChIInChI=1S/C20H17N5O4S3/c21-17(26)16-12-8-9-24(20(30)22-11-4-2-1-3-5-11)10-14(12)32-19(16)23-18(27)13-6-7-15(31-13)25(28)29/h1-7H,8-10H2,(H2,21,26)(H,22,30)(H,23,27)
InChIKeySLLLXXOUODLESG-UHFFFAOYSA-N
XLogP3.82
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5-nitrothiophene-2-carbonyl)amino]-6-N-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxamide
CID 86577297
6-ethyl-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16813892
2-[(5-nitrofuran-2-carbonyl)amino]-6-N-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxamide
CID 86577229
6-acetyl-2-[[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 6020953
6-acetyl-2-[(5-chlorothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4119778
4-(5-nitrothiophene-2-carbonyl)-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 43076987
methyl 3-(1,3-benzothiazol-2-yl)-2-[(5-nitrothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993781
6-benzyl-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4107308
6-benzyl-2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4095185
ethyl 3-carbamoyl-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3320130
2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
methyl 3-carbamoyl-2-[(2-chloro-5-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018133

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 86577340) is 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccccc1)C2.
What is the InChIKey of 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is SLLLXXOUODLESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S3/c21-17(26)16-12-8-9-24(20(30)22-11-4-2-1-3-5-11)10-14(12)32-19(16)23-18(27)13-6-7-15(31-13)25(28)29/h1-7H,8-10H2,(H2,21,26)(H,22,30)(H,23,27).
What are the key properties of 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophene-2-carbonyl)amino]-6-(phenylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 86577340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).