[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C23H22ClNO4S — CID 68800429

IUPAC[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)CC(=O)N(Cc1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H22ClNO4S/c1-15(2)12-21(26)25(14-16-8-10-18(24)11-9-16)19-13-20(17-6-4-3-5-7-17)30-22(19)29-23(27)28/h3-11,13,15H,12,14H2,1-2H3,(H,27,28)
InChIKeyBEWOOYDKEBJTJZ-UHFFFAOYSA-N
MW443.95 g/mol
LogP6.70
Rot. Bonds7

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

[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68800429) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68800429
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)CC(=O)N(Cc1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C23H22ClNO4S/c1-15(2)12-21(26)25(14-16-8-10-18(24)11-9-16)19-13-20(17-6-4-3-5-7-17)30-22(19)29-23(27)28/h3-11,13,15H,12,14H2,1-2H3,(H,27,28)
InChIKeyBEWOOYDKEBJTJZ-UHFFFAOYSA-N
XLogP6.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799598
[3-[cyclopropanecarbonyl-[(4-nitrophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799790
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799633
[3-[cyclobutanecarbonyl-[(2-methylphenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799462
N-[(4-chlorophenyl)methyl]-N,2-dimethyl-5-phenylthiophen-3-amine
CID 142192555
[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799403
[3-[3-cyclopentylpropanoyl(ethyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799450
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
[3-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68796262
N-[(3-chlorophenyl)methyl]-N-(2-methyl-5-phenylthiophen-3-yl)acetamide
CID 142192442
3-[(4-chlorobenzoyl)-(1-fluoropropan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
CID 70974268
N-benzyl-2-chloro-N-(4-chloro-2-methylphenyl)acetamide
CID 39443973

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68800429) is [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)CC(=O)N(Cc1ccc(Cl)cc1)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is BEWOOYDKEBJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-15(2)12-21(26)25(14-16-8-10-18(24)11-9-16)19-13-20(17-6-4-3-5-7-17)30-22(19)29-23(27)28/h3-11,13,15H,12,14H2,1-2H3,(H,27,28).
What are the key properties of [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 443.95 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl-(3-methylbutanoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68800429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).