(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide

C20H22ClNO2S — CID 97019744

IUPAC(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C[C@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C20H22ClNO2S/c1-2-12-22(14-17-10-11-18(21)25-17)19(23)13-20(24,16-8-9-16)15-6-4-3-5-7-15/h2-7,10-11,16,24H,1,8-9,12-14H2/t20-/m0/s1
InChIKeyZEELQXUDOPHBNZ-FQEVSTJZSA-N
MW375.92 g/mol
LogP4.60
Rot. Bonds8

About (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide

(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide (PubChem CID 97019744) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
PubChem CID97019744
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C[C@](O)(c1ccccc1)C1CC1
InChIInChI=1S/C20H22ClNO2S/c1-2-12-22(14-17-10-11-18(21)25-17)19(23)13-20(24,16-8-9-16)15-6-4-3-5-7-15/h2-7,10-11,16,24H,1,8-9,12-14H2/t20-/m0/s1
InChIKeyZEELQXUDOPHBNZ-FQEVSTJZSA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide
CID 71845121
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119688630
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462086
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide (CID 97019744) is (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@](O)(c1ccccc1)C1CC1.
What is the InChIKey of (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide?
The InChIKey is ZEELQXUDOPHBNZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c1-2-12-22(14-17-10-11-18(21)25-17)19(23)13-20(24,16-8-9-16)15-6-4-3-5-7-15/h2-7,10-11,16,24H,1,8-9,12-14H2/t20-/m0/s1.
What are the key properties of (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide?
(3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide has a molecular weight of 375.92 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(5-chlorothiophen-2-yl)methyl]-3-cyclopropyl-3-hydroxy-3-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 97019744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).