4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C20H17BrN2O2S — CID 175555472

IUPAC4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(Br)cccc3s2)c(OC)c1
InChIInChI=1S/C20H17BrN2O2S/c1-22-20(24)13-8-9-17(18(11-13)25-2)23-10-4-5-14-12-15-16(21)6-3-7-19(15)26-14/h3,6-9,11-12,23H,10H2,1-2H3,(H,22,24)
InChIKeyVCQYMZWVNSKDAZ-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.50
Rot. Bonds4

About 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 175555472) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
PubChem CID175555472
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(Br)cccc3s2)c(OC)c1
InChIInChI=1S/C20H17BrN2O2S/c1-22-20(24)13-8-9-17(18(11-13)25-2)23-10-4-5-14-12-15-16(21)6-3-7-19(15)26-14/h3,6-9,11-12,23H,10H2,1-2H3,(H,22,24)
InChIKeyVCQYMZWVNSKDAZ-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 175555472) is 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(Br)cccc3s2)c(OC)c1.
What is the InChIKey of 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
The InChIKey is VCQYMZWVNSKDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-22-20(24)13-8-9-17(18(11-13)25-2)23-10-4-5-14-12-15-16(21)6-3-7-19(15)26-14/h3,6-9,11-12,23H,10H2,1-2H3,(H,22,24).
What are the key properties of 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide?
4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 429.34 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-1-benzothiophen-2-yl)prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 175555472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).