2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

C23H21ClN2O4S — CID 45280612

IUPAC2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OC[C@H](O)C1CC1
InChIInChI=1S/C23H21ClN2O4S/c1-29-20-9-16(5-7-19(20)30-12-18(27)13-2-3-13)26-11-14-8-21(31-22(14)23(26)28)17-6-4-15(24)10-25-17/h4-10,13,18,27H,2-3,11-12H2,1H3/t18-/m0/s1
InChIKeyWPADKODKCCQJIA-SFHVURJKSA-N
MW456.95 g/mol
LogP4.78
Rot. Bonds7

About 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 45280612) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID45280612
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCOc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OC[C@H](O)C1CC1
InChIInChI=1S/C23H21ClN2O4S/c1-29-20-9-16(5-7-19(20)30-12-18(27)13-2-3-13)26-11-14-8-21(31-22(14)23(26)28)17-6-4-15(24)10-25-17/h4-10,13,18,27H,2-3,11-12H2,1H3/t18-/m0/s1
InChIKeyWPADKODKCCQJIA-SFHVURJKSA-N
XLogP4.78
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 45280612) is 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is COc1cc(N2Cc3cc(-c4ccc(Cl)cn4)sc3C2=O)ccc1OC[C@H](O)C1CC1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is WPADKODKCCQJIA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-29-20-9-16(5-7-19(20)30-12-18(27)13-2-3-13)26-11-14-8-21(31-22(14)23(26)28)17-6-4-15(24)10-25-17/h4-10,13,18,27H,2-3,11-12H2,1H3/t18-/m0/s1.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 456.95 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-[4-[(2R)-2-cyclopropyl-2-hydroxyethoxy]-3-methoxyphenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 45280612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).