N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide

C24H23N3O3S — CID 26183105

IUPACN-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
SMILESCCC1=Nc2ccccc2N=C(NC(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23N3O3S/c1-4-16-22(15-11-12-19(29-2)20(14-15)30-3)23(27-24(28)21-10-7-13-31-21)26-18-9-6-5-8-17(18)25-16/h5-14,22H,4H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeySERQONPIDLCSKS-JOCHJYFZSA-N
MW433.53 g/mol
LogP5.51
Rot. Bonds5

About N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide

N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide (PubChem CID 26183105) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
PubChem CID26183105
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide
SMILESCCC1=Nc2ccccc2N=C(NC(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H23N3O3S/c1-4-16-22(15-11-12-19(29-2)20(14-15)30-3)23(27-24(28)21-10-7-13-31-21)26-18-9-6-5-8-17(18)25-16/h5-14,22H,4H2,1-3H3,(H,26,27,28)/t22-/m1/s1
InChIKeySERQONPIDLCSKS-JOCHJYFZSA-N
XLogP5.51
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide (CID 26183105) is N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide is CCC1=Nc2ccccc2N=C(NC(=O)c2cccs2)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide?
The InChIKey is SERQONPIDLCSKS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-4-16-22(15-11-12-19(29-2)20(14-15)30-3)23(27-24(28)21-10-7-13-31-21)26-18-9-6-5-8-17(18)25-16/h5-14,22H,4H2,1-3H3,(H,26,27,28)/t22-/m1/s1.
What are the key properties of N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide?
N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(3,4-dimethoxyphenyl)-2-ethyl-3H-1,5-benzodiazepin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 26183105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).