methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

About methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5253187) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID	5253187
Molecular Formula	C22H22N2O5S
Molecular Weight	426.49 g/mol
Exact Mass	426.12
IUPAC Name	methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILES	COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCN(C(C)C)C2
InChI	InChI=1S/C22H22N2O5S/c1-12(2)24-9-8-14-17(11-24)30-20(18(14)22(27)28-3)23-19(25)15-10-13-6-4-5-7-16(13)29-21(15)26/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,25)
InChIKey	WJCDJXWITAELGK-UHFFFAOYSA-N
XLogP	3.66
TPSA	88.85 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5253187) is methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCN(C(C)C)C2.

What is the InChIKey of methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is WJCDJXWITAELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-12(2)24-9-8-14-17(11-24)30-20(18(14)22(27)28-3)23-19(25)15-10-13-6-4-5-7-16(13)29-21(15)26/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,25).

What are the key properties of methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5253187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).