(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

About (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (PubChem CID 59570930) has the molecular formula C28H29N3O6S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
PubChem CID	59570930
Molecular Formula	C28H29N3O6S2
Molecular Weight	567.69 g/mol
Exact Mass	567.15
IUPAC Name	(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide
SMILES	O=C1CC[C@H](/C=C(/C(=O)Nc2nc3ccc(OCCO)nc3s2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChI	InChI=1S/C28H29N3O6S2/c32-11-12-37-25-10-8-23-27(30-25)38-28(29-23)31-26(34)22(14-16-1-5-19(33)13-16)18-4-9-24(21(15-18)17-2-3-17)39(35,36)20-6-7-20/h4,8-10,14-17,20,32H,1-3,5-7,11-13H2,(H,29,31,34)/b22-14+/t16-/m0/s1
InChIKey	BWFPTJBJLCLVFF-SITPEIFSSA-N
XLogP	4.27
TPSA	135.55 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The IUPAC name of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide (CID 59570930) is (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide.

What is the SMILES notation for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The canonical SMILES for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is O=C1CC[C@H](/C=C(/C(=O)Nc2nc3ccc(OCCO)nc3s2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1.

What is the InChIKey of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

The InChIKey is BWFPTJBJLCLVFF-SITPEIFSSA-N. The full InChI is InChI=1S/C28H29N3O6S2/c32-11-12-37-25-10-8-23-27(30-25)38-28(29-23)31-26(34)22(14-16-1-5-19(33)13-16)18-4-9-24(21(15-18)17-2-3-17)39(35,36)20-6-7-20/h4,8-10,14-17,20,32H,1-3,5-7,11-13H2,(H,29,31,34)/b22-14+/t16-/m0/s1.

What are the key properties of (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide?

(E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide has a molecular weight of 567.69 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[(1S)-3-oxocyclopentyl]prop-2-enamide is sourced from PubChem (CID 59570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).