6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C19H18N3O4S+ — CID 7095899

IUPAC6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(N)=O)C1
InChIInChI=1S/C19H17N3O4S/c1-22-7-6-11-14(9-22)27-18(15(11)16(20)23)21-17(24)12-8-10-4-2-3-5-13(10)26-19(12)25/h2-5,8H,6-7,9H2,1H3,(H2,20,23)(H,21,24)/p+1
InChIKeyXCNVKLRFLIWWGT-UHFFFAOYSA-O
MW384.44 g/mol
LogP0.78
Rot. Bonds3

About 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7095899) has the molecular formula C19H18N3O4S+ and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7095899
Molecular FormulaC19H18N3O4S+
Molecular Weight384.44 g/mol
Exact Mass384.10
IUPAC Name6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESC[NH+]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(N)=O)C1
InChIInChI=1S/C19H17N3O4S/c1-22-7-6-11-14(9-22)27-18(15(11)16(20)23)21-17(24)12-8-10-4-2-3-5-13(10)26-19(12)25/h2-5,8H,6-7,9H2,1H3,(H2,20,23)(H,21,24)/p+1
InChIKeyXCNVKLRFLIWWGT-UHFFFAOYSA-O
XLogP0.78
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6966081
6-acetyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5237626
2-[(4-benzoylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095772
2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7095858
methyl 2-[(2-oxochromene-3-carbonyl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5253187
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
N-(3-carbamoyl-5-phenylthiophen-2-yl)-2-oxochromene-3-carboxamide
CID 16857844
methyl 6-ethyl-2-[(2-oxochromene-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5074317
6-tert-butyl-2-[[4-(2-oxochromen-3-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3950752
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
ethyl 2-[(2-oxochromene-3-carbonyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23767990
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7095899) is 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is C[NH+]1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is XCNVKLRFLIWWGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3O4S/c1-22-7-6-11-14(9-22)27-18(15(11)16(20)23)21-17(24)12-8-10-4-2-3-5-13(10)26-19(12)25/h2-5,8H,6-7,9H2,1H3,(H2,20,23)(H,21,24)/p+1.
What are the key properties of 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-oxochromene-3-carbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7095899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).