(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone

C24H26N2O4S — CID 44580335

IUPAC(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4S/c1-28-18-11-16(12-19(29-2)23(18)30-3)22(27)21-17-9-10-26(14-20(17)31-24(21)25)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14,25H2,1-3H3
InChIKeyQLKSUDPRDLFPJK-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.15
Rot. Bonds7

About (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone

(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 44580335) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID44580335
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C24H26N2O4S/c1-28-18-11-16(12-19(29-2)23(18)30-3)22(27)21-17-9-10-26(14-20(17)31-24(21)25)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14,25H2,1-3H3
InChIKeyQLKSUDPRDLFPJK-UHFFFAOYSA-N
XLogP4.15
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 44580335) is (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QLKSUDPRDLFPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-28-18-11-16(12-19(29-2)23(18)30-3)22(27)21-17-9-10-26(14-20(17)31-24(21)25)13-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14,25H2,1-3H3.
What are the key properties of (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone?
(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 438.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 44580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).