N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide

C21H22ClN3O3S2 — CID 95275132

IUPACN-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCSCC2)ccc1Cl)c1cccs1
InChIInChI=1S/C21H22ClN3O3S2/c22-15-6-5-14(13-16(15)23-19(26)18-4-2-10-30-18)20(27)25-7-1-3-17(25)21(28)24-8-11-29-12-9-24/h2,4-6,10,13,17H,1,3,7-9,11-12H2,(H,23,26)/t17-/m0/s1
InChIKeyOZZRUXDQLDPZHP-KRWDZBQOSA-N
MW464.01 g/mol
LogP3.83
Rot. Bonds4

About N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 95275132) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID95275132
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCSCC2)ccc1Cl)c1cccs1
InChIInChI=1S/C21H22ClN3O3S2/c22-15-6-5-14(13-16(15)23-19(26)18-4-2-10-30-18)20(27)25-7-1-3-17(25)21(28)24-8-11-29-12-9-24/h2,4-6,10,13,17H,1,3,7-9,11-12H2,(H,23,26)/t17-/m0/s1
InChIKeyOZZRUXDQLDPZHP-KRWDZBQOSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 95275132) is N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide is O=C(Nc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCSCC2)ccc1Cl)c1cccs1.
What is the InChIKey of N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is OZZRUXDQLDPZHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c22-15-6-5-14(13-16(15)23-19(26)18-4-2-10-30-18)20(27)25-7-1-3-17(25)21(28)24-8-11-29-12-9-24/h2,4-6,10,13,17H,1,3,7-9,11-12H2,(H,23,26)/t17-/m0/s1.
What are the key properties of N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 95275132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).