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

C21H23N3O4S — CID 23410455

IUPAC6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)C(C)Oc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O4S/c1-11-7-8-13-16(9-11)29-20(18(13)19(22)26)23-17(25)10-24-14-5-3-4-6-15(14)28-12(2)21(24)27/h3-6,11-12H,7-10H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeySMZSMTXSEGZMHP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.72
Rot. Bonds4

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

6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 23410455) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID23410455
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)C(C)Oc4ccccc43)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O4S/c1-11-7-8-13-16(9-11)29-20(18(13)19(22)26)23-17(25)10-24-14-5-3-4-6-15(14)28-12(2)21(24)27/h3-6,11-12H,7-10H2,1-2H3,(H2,22,26)(H,23,25)
InChIKeySMZSMTXSEGZMHP-UHFFFAOYSA-N
XLogP2.72
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1078106
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22200145
2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5187184
2-(4-benzylsulfanylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45004399
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
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
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474877
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
2-anilino-5-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-1,3-thiazole-4-carboxamide
CID 46355387
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CN3C(=O)C(C)Oc4ccccc43)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SMZSMTXSEGZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-11-7-8-13-16(9-11)29-20(18(13)19(22)26)23-17(25)10-24-14-5-3-4-6-15(14)28-12(2)21(24)27/h3-6,11-12H,7-10H2,1-2H3,(H2,22,26)(H,23,25).
What are the key properties of 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 23410455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).