methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H14BrNO4S3 — CID 2198140

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCCC2
InChIInChI=1S/C14H14BrNO4S3/c1-20-14(17)12-8-4-2-3-5-9(8)21-13(12)16-23(18,19)11-7-6-10(15)22-11/h6-7,16H,2-5H2,1H3
InChIKeyPZNBUJFZMNADHE-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.04
Rot. Bonds4

About methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2198140) has the molecular formula C14H14BrNO4S3 and a molecular weight of 436.37 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2198140
Molecular FormulaC14H14BrNO4S3
Molecular Weight436.37 g/mol
Exact Mass434.93
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCCC2
InChIInChI=1S/C14H14BrNO4S3/c1-20-14(17)12-8-4-2-3-5-9(8)21-13(12)16-23(18,19)11-7-6-10(15)22-11/h6-7,16H,2-5H2,1H3
InChIKeyPZNBUJFZMNADHE-UHFFFAOYSA-N
XLogP4.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-{[(4-bromophenyl)sulfonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1012208
Methyl 6-methyl-2-{[(4-methylphenyl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4578120
Isopropyl 2-[(phenylsulfonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1009328
Ethyl 2-(benzenesulfonamido)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
CID 391240
2-(Methanesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester
CID 976041
Methyl 2-[(2-thienylsulfonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1296597
Methyl 2-(benzylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9551637
Ethyl 2-{[(4-methylphenyl)sulfonyl]amino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 391242
Ethyl 2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 172435383
Ethyl 2-{[(4-bromophenyl)sulfonyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3903676
Ethyl 2-{[(4-bromophenyl)sulfonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391241
Ethyl 2-[(2-fluorophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 68278833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2198140) is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PZNBUJFZMNADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S3/c1-20-14(17)12-8-4-2-3-5-9(8)21-13(12)16-23(18,19)11-7-6-10(15)22-11/h6-7,16H,2-5H2,1H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 436.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2198140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).