[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C19H21NO3S — CID 7623230

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C19H21NO3S/c1-12-6-5-8-15(10-12)20-18(21)13(2)23-19(22)17-11-14-7-3-4-9-16(14)24-17/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyNMORJWWRXPCPBB-ZDUSSCGKSA-N
MW343.45 g/mol
LogP4.12
Rot. Bonds4

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7623230) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7623230
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C19H21NO3S/c1-12-6-5-8-15(10-12)20-18(21)13(2)23-19(22)17-11-14-7-3-4-9-16(14)24-17/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyNMORJWWRXPCPBB-ZDUSSCGKSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 16509431
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351931
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402132
[1-(3,4-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23773779
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16505572
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 55418371
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 46629518
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7351934
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505585
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8000579

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7623230) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cc3c(s2)CCCC3)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is NMORJWWRXPCPBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-6-5-8-15(10-12)20-18(21)13(2)23-19(22)17-11-14-7-3-4-9-16(14)24-17/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).