2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C15H14N4O4S2 — CID 69447010

IUPAC2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc2c1CCSC2
InChIInChI=1S/C15H14N4O4S2/c16-13(20)12-8-5-6-24-7-11(8)25-14(12)18-15(21)17-9-3-1-2-4-10(9)19(22)23/h1-4H,5-7H2,(H2,16,20)(H2,17,18,21)
InChIKeyZUXZXXJFFDGHOK-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 69447010) has the molecular formula C15H14N4O4S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound Name2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID69447010
Molecular FormulaC15H14N4O4S2
Molecular Weight378.44 g/mol
Exact Mass378.05
IUPAC Name2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc2c1CCSC2
InChIInChI=1S/C15H14N4O4S2/c16-13(20)12-8-5-6-24-7-11(8)25-14(12)18-15(21)17-9-3-1-2-4-10(9)19(22)23/h1-4H,5-7H2,(H2,16,20)(H2,17,18,21)
InChIKeyZUXZXXJFFDGHOK-UHFFFAOYSA-N
XLogP3.19
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(4-fluorophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 69445146
2-[(3,5-dimethoxyphenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 69450627
(6S)-6-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1021494
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55518733
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
2-[(2-methyl-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4190072
2-[(2-methyl-5-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69449450
2-[(2-ethylphenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450304
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 24506758
2-(3-morpholin-4-ylpropylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 69450599
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 69447010) is 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is NC(=O)c1c(NC(=O)Nc2ccccc2[N+](=O)[O-])sc2c1CCSC2.
What is the InChIKey of 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is ZUXZXXJFFDGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S2/c16-13(20)12-8-5-6-24-7-11(8)25-14(12)18-15(21)17-9-3-1-2-4-10(9)19(22)23/h1-4H,5-7H2,(H2,16,20)(H2,17,18,21).
What are the key properties of 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)carbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 69447010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).