4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid

C17H19NO4S — CID 59373270

IUPAC4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1c(-c2ccccc2)sc(NC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-10-12(15(19)20)14(18-16(21)22-17(2,3)4)23-13(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,21)(H,19,20)
InChIKeyLDQHKKRQBLCAQH-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.77
Rot. Bonds3

About 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid (PubChem CID 59373270) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
PubChem CID59373270
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
SMILESCc1c(-c2ccccc2)sc(NC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-10-12(15(19)20)14(18-16(21)22-17(2,3)4)23-13(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,21)(H,19,20)
InChIKeyLDQHKKRQBLCAQH-UHFFFAOYSA-N
XLogP4.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(N-ethyl-C-methylcarbonimidoyl)amino]-4-methyl-5-phenylthiophene-3-carboxylic acid
CID 110172526
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
CID 160764833
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
tert-butyl N-(4-ethyl-5-phenylthiophen-3-yl)carbamate
CID 114749441
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylthiophene-3-carboxylic acid
CID 59373450
tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-diphenylpyrazole-4-carboxylic acid
CID 15288287
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid (CID 59373270) is 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid is Cc1c(-c2ccccc2)sc(NC(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid?
The InChIKey is LDQHKKRQBLCAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-12(15(19)20)14(18-16(21)22-17(2,3)4)23-13(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid?
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 59373270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).