3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C21H19N4O5S- — CID 2495679

IUPAC3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C(N)=O)C1
InChIInChI=1S/C21H20N4O5S/c1-10-6-7-13-14(8-10)31-19(16(13)18(22)27)23-15(26)9-25-20(28)12-5-3-2-4-11(12)17(24-25)21(29)30/h2-5,10H,6-9H2,1H3,(H2,22,27)(H,23,26)(H,29,30)/p-1/t10-/m0/s1
InChIKeyXTWHSJDRSHTNQR-JTQLQIEISA-M
MW439.47 g/mol
LogP0.68
Rot. Bonds5

About 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2495679) has the molecular formula C21H19N4O5S- and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2495679
Molecular FormulaC21H19N4O5S-
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESC[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C(N)=O)C1
InChIInChI=1S/C21H20N4O5S/c1-10-6-7-13-14(8-10)31-19(16(13)18(22)27)23-15(26)9-25-20(28)12-5-3-2-4-11(12)17(24-25)21(29)30/h2-5,10H,6-9H2,1H3,(H2,22,27)(H,23,26)(H,29,30)/p-1/t10-/m0/s1
InChIKeyXTWHSJDRSHTNQR-JTQLQIEISA-M
XLogP0.68
TPSA147.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate 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
6-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17308354
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-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4312234
6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23410455
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 645408
6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 136686101
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
methyl (6S)-6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9369360
ethyl 6-methyl-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4809011
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2488855

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 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) is 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is C[C@H]1CCc2c(sc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)c2C(N)=O)C1.
What is the InChIKey of 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is XTWHSJDRSHTNQR-JTQLQIEISA-M. The full InChI is InChI=1S/C21H20N4O5S/c1-10-6-7-13-14(8-10)31-19(16(13)18(22)27)23-15(26)9-25-20(28)12-5-3-2-4-11(12)17(24-25)21(29)30/h2-5,10H,6-9H2,1H3,(H2,22,27)(H,23,26)(H,29,30)/p-1/t10-/m0/s1.
What are the key properties of 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2495679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).