6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H22N4O3S — CID 17308354

IUPAC6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C21H22N4O3S/c1-11-7-8-14-16(9-11)29-20(18(14)19(22)27)23-17(26)10-15-12-5-3-4-6-13(12)21(28)25(2)24-15/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyVJEDGGNZCZWFNO-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.40
Rot. Bonds4

About 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17308354) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17308354
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)c2C(N)=O)C1
InChIInChI=1S/C21H22N4O3S/c1-11-7-8-14-16(9-11)29-20(18(14)19(22)27)23-17(26)10-15-12-5-3-4-6-13(12)21(28)25(2)24-15/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26)
InChIKeyVJEDGGNZCZWFNO-UHFFFAOYSA-N
XLogP2.40
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

3-[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2495684
3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2495679
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 136686101
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22200145
6-methyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43951093
2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84560843

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17308354) is 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VJEDGGNZCZWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-11-7-8-14-16(9-11)29-20(18(14)19(22)27)23-17(26)10-15-12-5-3-4-6-13(12)21(28)25(2)24-15/h3-6,11H,7-10H2,1-2H3,(H2,22,27)(H,23,26).
What are the key properties of 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17308354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).