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

C22H18ClNO4S — CID 68799598

IUPAC[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C22H18ClNO4S/c23-17-8-4-5-14(11-17)13-24(20(25)16-9-10-16)18-12-19(15-6-2-1-3-7-15)29-21(18)28-22(26)27/h1-8,11-12,16H,9-10,13H2,(H,26,27)
InChIKeyDOVNHMNDSGRVMH-UHFFFAOYSA-N
MW427.91 g/mol
LogP6.07
Rot. Bonds6

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

[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799598) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799598
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1cccc(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C22H18ClNO4S/c23-17-8-4-5-14(11-17)13-24(20(25)16-9-10-16)18-12-19(15-6-2-1-3-7-15)29-21(18)28-22(26)27/h1-8,11-12,16H,9-10,13H2,(H,26,27)
InChIKeyDOVNHMNDSGRVMH-UHFFFAOYSA-N
XLogP6.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide
CID 142192442
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68800429
N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide;formic acid
CID 142192441
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799450
[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799403
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
N-(2-acetyl-5-phenylthiophen-3-yl)-N-benzyl-2-cyclopentylacetamide
CID 70974316
acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155971944
(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799598) is [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1cccc(Cl)c1)C(=O)C1CC1.
What is the InChIKey of [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is DOVNHMNDSGRVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-17-8-4-5-14(11-17)13-24(20(25)16-9-10-16)18-12-19(15-6-2-1-3-7-15)29-21(18)28-22(26)27/h1-8,11-12,16H,9-10,13H2,(H,26,27).
What are the key properties of [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 427.91 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).