(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide

C21H20N4O3S — CID 44542884

IUPAC(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-12-3-7-14(8-4-12)24-21(27)25-20(26)18-17(16(11-22)19(23)29-18)13-5-9-15(28-2)10-6-13/h3-10,17-18H,23H2,1-2H3,(H2,24,25,26,27)/t17-,18-/m1/s1
InChIKeyMURXPWXJHGDNFY-QZTJIDSGSA-N
MW408.48 g/mol
LogP3.24
Rot. Bonds4

About (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide

(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 44542884) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
PubChem CID44542884
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N4O3S/c1-12-3-7-14(8-4-12)24-21(27)25-20(26)18-17(16(11-22)19(23)29-18)13-5-9-15(28-2)10-6-13/h3-10,17-18H,23H2,1-2H3,(H2,24,25,26,27)/t17-,18-/m1/s1
InChIKeyMURXPWXJHGDNFY-QZTJIDSGSA-N
XLogP3.24
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide (CID 44542884) is (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide is COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)NC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is MURXPWXJHGDNFY-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-3-7-14(8-4-12)24-21(27)25-20(26)18-17(16(11-22)19(23)29-18)13-5-9-15(28-2)10-6-13/h3-10,17-18H,23H2,1-2H3,(H2,24,25,26,27)/t17-,18-/m1/s1.
What are the key properties of (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide?
(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 44542884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).