2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid

C18H15ClN2O3S — CID 69153798

IUPAC2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CC1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C18H15ClN2O3S/c19-15-7-10-6-14(21-18(10)25-15)17(24)20-13-5-9-3-1-2-4-11(9)12(13)8-16(22)23/h1-4,6-7,12-13,21H,5,8H2,(H,20,24)(H,22,23)
InChIKeyCOVRGMXLINYFFZ-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.80
Rot. Bonds4

About 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 69153798) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID69153798
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2CC1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C18H15ClN2O3S/c19-15-7-10-6-14(21-18(10)25-15)17(24)20-13-5-9-3-1-2-4-11(9)12(13)8-16(22)23/h1-4,6-7,12-13,21H,5,8H2,(H,20,24)(H,22,23)
InChIKeyCOVRGMXLINYFFZ-UHFFFAOYSA-N
XLogP3.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 69153798) is 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)CC1c2ccccc2CC1NC(=O)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is COVRGMXLINYFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c19-15-7-10-6-14(21-18(10)25-15)17(24)20-13-5-9-3-1-2-4-11(9)12(13)8-16(22)23/h1-4,6-7,12-13,21H,5,8H2,(H,20,24)(H,22,23).
What are the key properties of 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 374.85 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 69153798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).