methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H18ClN3O3S — CID 52530398

IUPACmethyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Cl)cn2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H18ClN3O3S/c1-9-3-4-11-12(5-9)24-15(14(11)16(22)23-2)19-13(21)8-20-7-10(17)6-18-20/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyJYINYSRRDICSAP-VIFPVBQESA-N
MW367.86 g/mol
LogP3.15
Rot. Bonds4

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

methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 52530398) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID52530398
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Namemethyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cn2cc(Cl)cn2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C16H18ClN3O3S/c1-9-3-4-11-12(5-9)24-15(14(11)16(22)23-2)19-13(21)8-20-7-10(17)6-18-20/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyJYINYSRRDICSAP-VIFPVBQESA-N
XLogP3.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42970449
methyl 2-[[2-(4-bromo-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5188222
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649
methyl 2-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676775
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl (6R)-2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95255208
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl (6S)-6-methyl-2-[[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30638719
methyl 2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22199245
methyl (6S)-6-methyl-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9372707
methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18285730

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 52530398) is methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cn2cc(Cl)cn2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JYINYSRRDICSAP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-9-3-4-11-12(5-9)24-15(14(11)16(22)23-2)19-13(21)8-20-7-10(17)6-18-20/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 367.86 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 52530398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).