N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide

C23H24N2O3S2 — CID 155535600

IUPACN-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=S)Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C23H24N2O3S2/c1-26-17-6-4-15(5-7-17)22-20-9-11-30-21(20)8-10-25(22)23(29)24-16-12-18(27-2)14-19(13-16)28-3/h4-7,9,11-14,22H,8,10H2,1-3H3,(H,24,29)
InChIKeyLMRGYZVUBRTRHS-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.12
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide

N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (PubChem CID 155535600) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
PubChem CID155535600
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC NameN-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
SMILESCOc1ccc(C2c3ccsc3CCN2C(=S)Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C23H24N2O3S2/c1-26-17-6-4-15(5-7-17)22-20-9-11-30-21(20)8-10-25(22)23(29)24-16-12-18(27-2)14-19(13-16)28-3/h4-7,9,11-14,22H,8,10H2,1-3H3,(H,24,29)
InChIKeyLMRGYZVUBRTRHS-UHFFFAOYSA-N
XLogP5.12
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide (CID 155535600) is N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is COc1ccc(C2c3ccsc3CCN2C(=S)Nc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
The InChIKey is LMRGYZVUBRTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-26-17-6-4-15(5-7-17)22-20-9-11-30-21(20)8-10-25(22)23(29)24-16-12-18(27-2)14-19(13-16)28-3/h4-7,9,11-14,22H,8,10H2,1-3H3,(H,24,29).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide?
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide has a molecular weight of 440.59 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide is sourced from PubChem (CID 155535600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).