[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C22H18N2O6S — CID 68799790

IUPAC[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CC1
InChIInChI=1S/C22H18N2O6S/c25-20(16-8-9-16)23(13-14-6-10-17(11-7-14)24(28)29)18-12-19(15-4-2-1-3-5-15)31-21(18)30-22(26)27/h1-7,10-12,16H,8-9,13H2,(H,26,27)
InChIKeyRHKFZJAXKUYSOD-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.32
Rot. Bonds7

About [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799790) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799790
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CC1
InChIInChI=1S/C22H18N2O6S/c25-20(16-8-9-16)23(13-14-6-10-17(11-7-14)24(28)29)18-12-19(15-4-2-1-3-5-15)31-21(18)30-22(26)27/h1-7,10-12,16H,8-9,13H2,(H,26,27)
InChIKeyRHKFZJAXKUYSOD-UHFFFAOYSA-N
XLogP5.32
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
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'}

Analyze [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799633
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-[4-(4-nitrobenzoyl)oxycyclohexyl]amino]-5-phenylthiophene-2-carboxylate
CID 159955754
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119302702
[3-[(2-cyclopentyl-2-oxoethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799400
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
N-(2-acetyl-5-phenylthiophen-3-yl)-N-benzyl-2-cyclopentylacetamide
CID 70974316
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799790) is [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc([N+](=O)[O-])cc1)C(=O)C1CC1.
What is the InChIKey of [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is RHKFZJAXKUYSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c25-20(16-8-9-16)23(13-14-6-10-17(11-7-14)24(28)29)18-12-19(15-4-2-1-3-5-15)31-21(18)30-22(26)27/h1-7,10-12,16H,8-9,13H2,(H,26,27).
What are the key properties of [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 438.46 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).