4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide

C20H18N3O3S+ — CID 176525540

About 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide

4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide (PubChem CID 176525540) has the molecular formula C20H18N3O3S+ and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide
• PubChem CID: 176525540
• Molecular Formula: C20H18N3O3S+
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.11
• IUPAC Name: 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide
• SMILES: Cc1ccc(C(=O)NCCC2=C=C=CC(Oc3cc[nH+]c(C(N)=O)c3)=C2)s1
• InChI: InChI=1S/C20H17N3O3S/c1-13-5-6-18(27-13)20(25)23-9-7-14-3-2-4-15(11-14)26-16-8-10-22-17(12-16)19(21)24/h4-6,8,10-12H,7,9H2,1H3,(H2,21,24)(H,23,25)/p+1
• InChIKey: DRAQHQHSAKFFIA-UHFFFAOYSA-O
• XLogP: 2.30
• TPSA: 95.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide?

The IUPAC name of 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide (CID 176525540) is 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide.

What is the SMILES notation for 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide?

The canonical SMILES for 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide is Cc1ccc(C(=O)NCCC2=C=C=CC(Oc3cc[nH+]c(C(N)=O)c3)=C2)s1.

What is the InChIKey of 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide?

The InChIKey is DRAQHQHSAKFFIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N3O3S/c1-13-5-6-18(27-13)20(25)23-9-7-14-3-2-4-15(11-14)26-16-8-10-22-17(12-16)19(21)24/h4-6,8,10-12H,7,9H2,1H3,(H2,21,24)(H,23,25)/p+1.

What are the key properties of 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide?

4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[(5-methylthiophene-2-carbonyl)amino]ethyl]cyclohexa-1,3,4,5-tetraen-1-yl]oxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 176525540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).