methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

C21H25N3O6S3 — CID 41100044

IUPACmethyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O6S3/c1-30-21(27)23-19(26)17-14-5-2-3-6-15(14)32-20(17)22-18(25)13-8-10-24(11-9-13)33(28,29)16-7-4-12-31-16/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyANWBUSGUGKIRHC-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.22
Rot. Bonds5

About methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate

methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (PubChem CID 41100044) has the molecular formula C21H25N3O6S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
PubChem CID41100044
Molecular FormulaC21H25N3O6S3
Molecular Weight511.65 g/mol
Exact Mass511.09
IUPAC Namemethyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2
InChIInChI=1S/C21H25N3O6S3/c1-30-21(27)23-19(26)17-14-5-2-3-6-15(14)32-20(17)22-18(25)13-8-10-24(11-9-13)33(28,29)16-7-4-12-31-16/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,25)(H,23,26,27)
InChIKeyANWBUSGUGKIRHC-UHFFFAOYSA-N
XLogP3.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate with MolForge

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Related Compounds

methyl 6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16830540
methyl 2-[(1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16830745
6-acetyl-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16830541
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826353
methyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 16831280
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16800096
methyl 2-[[1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16934240
methyl N-[2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 16923796
methyl 2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16934561
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826355
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
ethyl 2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]thiophene-3-carboxylate
CID 41100010

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The IUPAC name of methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate (CID 41100044) is methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is COC(=O)NC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCCC2.
What is the InChIKey of methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
The InChIKey is ANWBUSGUGKIRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S3/c1-30-21(27)23-19(26)17-14-5-2-3-6-15(14)32-20(17)22-18(25)13-8-10-24(11-9-13)33(28,29)16-7-4-12-31-16/h4,7,12-13H,2-3,5-6,8-11H2,1H3,(H,22,25)(H,23,26,27).
What are the key properties of methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate?
methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate has a molecular weight of 511.65 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate is sourced from PubChem (CID 41100044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).