trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C19H19N3O6S — CID 27525315

IUPACtrans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C19H19N3O6S/c23-16(13-6-1-2-7-14(13)19(25)26)21-18-15(8-9-29-18)17(24)20-11-4-3-5-12(10-11)22(27)28/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyZNSXYHNSJYECDB-KBPBESRZSA-N
MW417.44 g/mol
LogP3.74
Rot. Bonds6

About trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27525315) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27525315
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nametrans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C19H19N3O6S/c23-16(13-6-1-2-7-14(13)19(25)26)21-18-15(8-9-29-18)17(24)20-11-4-3-5-12(10-11)22(27)28/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyZNSXYHNSJYECDB-KBPBESRZSA-N
XLogP3.74
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.74
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

cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
cis-(1S,2R)-2-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27524898
5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377617
trans-(1S,2S)-2-[[3-(carbamoylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27518356
N-[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]pyridine-3-carboxamide
CID 2971157
trans-(1S,2S)-2-[(3-carbamoylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623444
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
6-[[3-[(3-acetylphenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377605
trans-(1S,2S)-2-[[3-(furan-2-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27520540
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
CID 38763493
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623421

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27525315) is trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZNSXYHNSJYECDB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H19N3O6S/c23-16(13-6-1-2-7-14(13)19(25)26)21-18-15(8-9-29-18)17(24)20-11-4-3-5-12(10-11)22(27)28/h3-5,8-10,13-14H,1-2,6-7H2,(H,20,24)(H,21,23)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 417.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27525315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).