ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate

C28H30N2O4S2 — CID 71191513

IUPACethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)s2)cc1N(C(=O)C1CCCCC1)C(C)C
InChIInChI=1S/C28H30N2O4S2/c1-4-33-28(32)26-20(30(17(2)3)27(31)18-9-6-5-7-10-18)16-25(36-26)24-13-12-23(35-24)22-15-19-21(34-22)11-8-14-29-19/h8,11-18H,4-7,9-10H2,1-3H3
InChIKeyLWTYKFJHEJCVCY-UHFFFAOYSA-N
MW522.69 g/mol
LogP7.78
Rot. Bonds7

About ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate

ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate (PubChem CID 71191513) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate
PubChem CID71191513
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Nameethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)s2)cc1N(C(=O)C1CCCCC1)C(C)C
InChIInChI=1S/C28H30N2O4S2/c1-4-33-28(32)26-20(30(17(2)3)27(31)18-9-6-5-7-10-18)16-25(36-26)24-13-12-23(35-24)22-15-19-21(34-22)11-8-14-29-19/h8,11-18H,4-7,9-10H2,1-3H3
InChIKeyLWTYKFJHEJCVCY-UHFFFAOYSA-N
XLogP7.78
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate (CID 71191513) is ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(-c3cc4ncccc4o3)s2)cc1N(C(=O)C1CCCCC1)C(C)C.
What is the InChIKey of ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
The InChIKey is LWTYKFJHEJCVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-4-33-28(32)26-20(30(17(2)3)27(31)18-9-6-5-7-10-18)16-25(36-26)24-13-12-23(35-24)22-15-19-21(34-22)11-8-14-29-19/h8,11-18H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate?
ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate has a molecular weight of 522.69 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohexanecarbonyl(propan-2-yl)amino]-5-(5-furo[3,2-b]pyridin-2-ylthiophen-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 71191513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).