3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

About 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 89276099) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name	3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
PubChem CID	89276099
Molecular Formula	C20H21N3O3S2
Molecular Weight	415.54 g/mol
Exact Mass	415.10
IUPAC Name	3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
SMILES	C/C=C(\S/C=C/c1ccccc1)C(=O)Nc1sc2c(c1N)CCN(C(=O)O)C2
InChI	InChI=1S/C20H21N3O3S2/c1-2-15(27-11-9-13-6-4-3-5-7-13)18(24)22-19-17(21)14-8-10-23(20(25)26)12-16(14)28-19/h2-7,9,11H,8,10,12,21H2,1H3,(H,22,24)(H,25,26)/b11-9+,15-2-
InChIKey	HAFIGANAFHVZRP-UKOIIIHJSA-N
XLogP	4.61
TPSA	95.66 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 89276099) is 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is C/C=C(\S/C=C/c1ccccc1)C(=O)Nc1sc2c(c1N)CCN(C(=O)O)C2.

What is the InChIKey of 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The InChIKey is HAFIGANAFHVZRP-UKOIIIHJSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-2-15(27-11-9-13-6-4-3-5-7-13)18(24)22-19-17(21)14-8-10-23(20(25)26)12-16(14)28-19/h2-7,9,11H,8,10,12,21H2,1H3,(H,22,24)(H,25,26)/b11-9+,15-2-.

What are the key properties of 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[[(Z)-2-[(E)-2-phenylethenyl]sulfanylbut-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 89276099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).