N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide

C19H21ClN2O2S — CID 99786614

IUPACN-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCC[C@H]1[C@@H](C)CCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-3-16-12(2)8-9-22(16)19(24)13-6-7-14(20)15(11-13)21-18(23)17-5-4-10-25-17/h4-7,10-12,16H,3,8-9H2,1-2H3,(H,21,23)/t12-,16-/m0/s1
InChIKeySTHRWXTXQHQYEQ-LRDDRELGSA-N
MW376.91 g/mol
LogP4.91
Rot. Bonds4

About N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 99786614) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID99786614
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC NameN-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCC[C@H]1[C@@H](C)CCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-3-16-12(2)8-9-22(16)19(24)13-6-7-14(20)15(11-13)21-18(23)17-5-4-10-25-17/h4-7,10-12,16H,3,8-9H2,1-2H3,(H,21,23)/t12-,16-/m0/s1
InChIKeySTHRWXTXQHQYEQ-LRDDRELGSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119650923
N-[5-[2-(aminomethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 119468501
N-[2-chloro-5-(3-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119579255
N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614
N-[2-chloro-5-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55956968
N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 95275132
N-[5-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41282701
[1-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperidin-3-yl] acetate
CID 75387916
N-[5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide;hydrochloride
CID 119595398
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
N-[2-chloro-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55861643

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 99786614) is N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide is CC[C@H]1[C@@H](C)CCN1C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is STHRWXTXQHQYEQ-LRDDRELGSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-16-12(2)8-9-22(16)19(24)13-6-7-14(20)15(11-13)21-18(23)17-5-4-10-25-17/h4-7,10-12,16H,3,8-9H2,1-2H3,(H,21,23)/t12-,16-/m0/s1.
What are the key properties of N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 376.91 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2S,3S)-2-ethyl-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 99786614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).