2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid

C19H15ClN2O4S — CID 139386585

IUPAC2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid
SMILESNC(=O)c1ccc2c(n1)CC[C@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H15ClN2O4S/c20-12-6-10(7-16-18(12)9(8-27-16)5-17(23)24)26-15-4-3-13-11(15)1-2-14(22-13)19(21)25/h1-2,6-8,15H,3-5H2,(H2,21,25)(H,23,24)/t15-/m1/s1
InChIKeyRLUZVVRUGJAAHE-OAHLLOKOSA-N
MW402.86 g/mol
LogP3.74
Rot. Bonds5

About 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid

2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid (PubChem CID 139386585) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid
PubChem CID139386585
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid
SMILESNC(=O)c1ccc2c(n1)CC[C@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C19H15ClN2O4S/c20-12-6-10(7-16-18(12)9(8-27-16)5-17(23)24)26-15-4-3-13-11(15)1-2-14(22-13)19(21)25/h1-2,6-8,15H,3-5H2,(H2,21,25)(H,23,24)/t15-/m1/s1
InChIKeyRLUZVVRUGJAAHE-OAHLLOKOSA-N
XLogP3.74
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid (CID 139386585) is 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid is NC(=O)c1ccc2c(n1)CC[C@H]2Oc1cc(Cl)c2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is RLUZVVRUGJAAHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c20-12-6-10(7-16-18(12)9(8-27-16)5-17(23)24)26-15-4-3-13-11(15)1-2-14(22-13)19(21)25/h1-2,6-8,15H,3-5H2,(H2,21,25)(H,23,24)/t15-/m1/s1.
What are the key properties of 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid?
2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 402.86 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(5R)-2-carbamoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-4-chloro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 139386585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).