2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid

C21H19NO3S2 — CID 68914204

IUPAC2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(OC(C)C)cc3)s2)s1
InChIInChI=1S/C21H19NO3S2/c1-12(2)25-15-7-5-14(6-8-15)22-16-10-20(18-9-4-13(3)26-18)27-19(16)11-17(22)21(23)24/h4-12H,1-3H3,(H,23,24)
InChIKeySGHGPDOJLFNFQN-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.21
Rot. Bonds5

About 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid

2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid (PubChem CID 68914204) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
PubChem CID68914204
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid
SMILESCc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(OC(C)C)cc3)s2)s1
InChIInChI=1S/C21H19NO3S2/c1-12(2)25-15-7-5-14(6-8-15)22-16-10-20(18-9-4-13(3)26-18)27-19(16)11-17(22)21(23)24/h4-12H,1-3H3,(H,23,24)
InChIKeySGHGPDOJLFNFQN-UHFFFAOYSA-N
XLogP6.21
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The IUPAC name of 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid (CID 68914204) is 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid is Cc1ccc(-c2cc3c(cc(C(=O)O)n3-c3ccc(OC(C)C)cc3)s2)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
The InChIKey is SGHGPDOJLFNFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-12(2)25-15-7-5-14(6-8-15)22-16-10-20(18-9-4-13(3)26-18)27-19(16)11-17(22)21(23)24/h4-12H,1-3H3,(H,23,24).
What are the key properties of 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid?
2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-4-(4-propan-2-yloxyphenyl)thieno[3,2-b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 68914204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).