N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide

C20H16N4O5S2 — CID 31515987

IUPACN-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5S2/c21-19(26)12-6-7-16(15(9-12)24(28)29)31-11-18(25)22-13-3-1-4-14(10-13)23-20(27)17-5-2-8-30-17/h1-10H,11H2,(H2,21,26)(H,22,25)(H,23,27)
InChIKeyKNRGHOGFKZDLDH-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide

N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 31515987) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID31515987
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC NameN-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5S2/c21-19(26)12-6-7-16(15(9-12)24(28)29)31-11-18(25)22-13-3-1-4-14(10-13)23-20(27)17-5-2-8-30-17/h1-10H,11H2,(H2,21,26)(H,22,25)(H,23,27)
InChIKeyKNRGHOGFKZDLDH-UHFFFAOYSA-N
XLogP3.74
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.74
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'}

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Related Compounds

4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
4-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26086457
4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087348
3-nitro-4-[2-oxo-2-(3-phenoxyanilino)ethyl]sulfanylbenzamide
CID 2487088
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-[3-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55592079
N-[3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide
CID 31516052
4-[2-(3-carbamoyl-4-chloroanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 30806223
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
4-[2-(2-iodoanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26087611
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide (CID 31515987) is N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide is NC(=O)c1ccc(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is KNRGHOGFKZDLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c21-19(26)12-6-7-16(15(9-12)24(28)29)31-11-18(25)22-13-3-1-4-14(10-13)23-20(27)17-5-2-8-30-17/h1-10H,11H2,(H2,21,26)(H,22,25)(H,23,27).
What are the key properties of N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide?
N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 31515987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).