(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide

C21H21ClN2O3S — CID 25469625

IUPAC(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C21H21ClN2O3S/c22-14-6-7-19-16(12-14)17(8-10-28-19)24-20(25)13-3-1-4-15(11-13)23-21(26)18-5-2-9-27-18/h1,3-4,6-7,11-12,17-18H,2,5,8-10H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1
InChIKeySOUFMRAKISPRGV-ROUUACIJSA-N
MW416.93 g/mol
LogP4.42
Rot. Bonds4

About (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide

(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 25469625) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID25469625
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(NC(=O)[C@@H]2CCCO2)c1
InChIInChI=1S/C21H21ClN2O3S/c22-14-6-7-19-16(12-14)17(8-10-28-19)24-20(25)13-3-1-4-15(11-13)23-21(26)18-5-2-9-27-18/h1,3-4,6-7,11-12,17-18H,2,5,8-10H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1
InChIKeySOUFMRAKISPRGV-ROUUACIJSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-(6-chloro-2,3-dihydro-1,4-benzothiazine-4-carbonyl)phenyl]oxolane-2-carboxamide
CID 51936316
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[3-[(4-aminocyclohexyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119478775
N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46635100
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
N-[3-[(3-chloro-2-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049754
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
N-[3-[(2,3-dichlorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049586
(2R)-N-[3-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94149541
(2R)-N-[3-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 93252443

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide (CID 25469625) is (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide is O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(NC(=O)[C@@H]2CCCO2)c1.
What is the InChIKey of (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is SOUFMRAKISPRGV-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c22-14-6-7-19-16(12-14)17(8-10-28-19)24-20(25)13-3-1-4-15(11-13)23-21(26)18-5-2-9-27-18/h1,3-4,6-7,11-12,17-18H,2,5,8-10H2,(H,23,26)(H,24,25)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide?
(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 25469625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).