2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid

C12H17NO4S — CID 172801089

IUPAC2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-7-5-9(18-8(7)6-10(14)15)13-11(16)17-12(2,3)4/h5H,6H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyQWHSFYBZFRBBGQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.03
Rot. Bonds3

About 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid

2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid (PubChem CID 172801089) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid
PubChem CID172801089
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-7-5-9(18-8(7)6-10(14)15)13-11(16)17-12(2,3)4/h5H,6H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyQWHSFYBZFRBBGQ-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(4,5-dimethylthiophen-2-yl)carbamate
CID 71755375
3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]propylcarbamic acid
CID 66671663
tert-butyl N-(5-bromothieno[3,2-b]thiophen-2-yl)carbamate
CID 59015272
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
2-[4-hydroxy-3-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 54281589
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
2-[5-[4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]-2-phenylthiophen-3-yl]acetic acid
CID 69316273

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid (CID 172801089) is 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid is Cc1cc(NC(=O)OC(C)(C)C)sc1CC(=O)O.
What is the InChIKey of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid?
The InChIKey is QWHSFYBZFRBBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7-5-9(18-8(7)6-10(14)15)13-11(16)17-12(2,3)4/h5H,6H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid?
2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid has a molecular weight of 271.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]acetic acid is sourced from PubChem (CID 172801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).