2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid

C19H23N3O3S2 — CID 118158587

IUPAC2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
SMILESCc1csc(-c2c(NC(=O)C3CCCN3CC(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H23N3O3S2/c1-11-10-26-18(20-11)16-12-5-2-3-7-14(12)27-19(16)21-17(25)13-6-4-8-22(13)9-15(23)24/h10,13H,2-9H2,1H3,(H,21,25)(H,23,24)
InChIKeyJBFYVWIXGMOQLU-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid

2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 118158587) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
PubChem CID118158587
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
SMILESCc1csc(-c2c(NC(=O)C3CCCN3CC(=O)O)sc3c2CCCC3)n1
InChIInChI=1S/C19H23N3O3S2/c1-11-10-26-18(20-11)16-12-5-2-3-7-14(12)27-19(16)21-17(25)13-6-4-8-22(13)9-15(23)24/h10,13H,2-9H2,1H3,(H,21,25)(H,23,24)
InChIKeyJBFYVWIXGMOQLU-UHFFFAOYSA-N
XLogP3.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158772
trans-(1R,2R)-2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 118158600
3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 118158787
2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
CID 159742575
2-[[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
CID 72734605
N-[3-(4-methyl-1,3-thiazol-2-yl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclohexene-1-carboxamide
CID 121281577
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclopentene-1-carboxamide
CID 121281483
[3-[[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
CID 121281221
carbonic acid;N-[3-(4-methyl-1,3-thiazol-2-yl)-6,6-dioxo-5,7-dihydro-4H-thieno[2,3-c]thiopyran-2-yl]cyclopentene-1-carboxamide
CID 121281743
2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 71881202
2-[2-[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]acetyl]cyclohexene-1-carboxylic acid
CID 159148568
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid (CID 118158587) is 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid is Cc1csc(-c2c(NC(=O)C3CCCN3CC(=O)O)sc3c2CCCC3)n1.
What is the InChIKey of 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is JBFYVWIXGMOQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-11-10-26-18(20-11)16-12-5-2-3-7-14(12)27-19(16)21-17(25)13-6-4-8-22(13)9-15(23)24/h10,13H,2-9H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 405.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 118158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).