5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

C18H15BrN2O4S — CID 112844733

IUPAC5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)ccc12
InChIInChI=1S/C18H15BrN2O4S/c1-10-7-17(23)25-13-8-11(3-4-12(10)13)20-16(22)9-21(2)18(24)14-5-6-15(19)26-14/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyHHMDMPAADSQXJP-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.64
Rot. Bonds4

About 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 112844733) has the molecular formula C18H15BrN2O4S and a molecular weight of 435.30 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID112844733
Molecular FormulaC18H15BrN2O4S
Molecular Weight435.30 g/mol
Exact Mass433.99
IUPAC Name5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)ccc12
InChIInChI=1S/C18H15BrN2O4S/c1-10-7-17(23)25-13-8-11(3-4-12(10)13)20-16(22)9-21(2)18(24)14-5-6-15(19)26-14/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyHHMDMPAADSQXJP-UHFFFAOYSA-N
XLogP3.64
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(4-tert-butylanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55822167
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
5-bromo-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 27794621
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 55883523
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 43046652
5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719
N-(4-methyl-2-oxochromen-7-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 171911797
[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 72712579

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (CID 112844733) is 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is Cc1cc(=O)oc2cc(NC(=O)CN(C)C(=O)c3ccc(Br)s3)ccc12.
What is the InChIKey of 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is HHMDMPAADSQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4S/c1-10-7-17(23)25-13-8-11(3-4-12(10)13)20-16(22)9-21(2)18(24)14-5-6-15(19)26-14/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 435.30 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 112844733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).