trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

C16H15NO3S — CID 129466411

IUPACtrans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)N(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(13-8-14(13)16(19)20)17(9-11-6-7-21-10-11)12-4-2-1-3-5-12/h1-7,10,13-14H,8-9H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyHTWJRDLBWLEFAU-KBPBESRZSA-N
MW301.37 g/mol
LogP3.00
Rot. Bonds5

About trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129466411) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129466411
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nametrans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)N(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c18-15(13-8-14(13)16(19)20)17(9-11-6-7-21-10-11)12-4-2-1-3-5-12/h1-7,10,13-14H,8-9H2,(H,19,20)/t13-,14-/m0/s1
InChIKeyHTWJRDLBWLEFAU-KBPBESRZSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976864
4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674156
trans-(1S,3S)-3-amino-N-phenyl-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 124591120
N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119314158
(3S)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592122
(3R)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592121
(4S)-1-methyl-2-oxo-N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
CID 95331565
2-amino-N-phenyl-N-(thiophen-3-ylmethyl)pentanamide
CID 119314161
7-amino-N-phenyl-N-(thiophen-3-ylmethyl)heptanamide
CID 119767431
1-N-benzyl-1-N-phenyl-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137430
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
(2S,3R)-2-propan-2-yl-N-pyridin-3-yl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124887400

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 129466411) is trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)N(Cc1ccsc1)c1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HTWJRDLBWLEFAU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(13-8-14(13)16(19)20)17(9-11-6-7-21-10-11)12-4-2-1-3-5-12/h1-7,10,13-14H,8-9H2,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129466411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).