propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate

C28H26N4O5S — CID 3401772

IUPACpropan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC(CSc3nc4c(cc3C#N)CCC4)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C28H26N4O5S/c1-15(2)36-28(34)24-22(14-38-26-19(12-29)11-18-5-4-6-21(18)32-26)37-25(31)20(13-30)23(24)16-7-9-17(10-8-16)27(33)35-3/h7-11,15,23H,4-6,14,31H2,1-3H3
InChIKeyNTOSJUUOUSFWRE-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.03
Rot. Bonds7

About propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate

propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate (PubChem CID 3401772) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate
PubChem CID3401772
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Namepropan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)OC(CSc3nc4c(cc3C#N)CCC4)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C28H26N4O5S/c1-15(2)36-28(34)24-22(14-38-26-19(12-29)11-18-5-4-6-21(18)32-26)37-25(31)20(13-30)23(24)16-7-9-17(10-8-16)27(33)35-3/h7-11,15,23H,4-6,14,31H2,1-3H3
InChIKeyNTOSJUUOUSFWRE-UHFFFAOYSA-N
XLogP4.03
TPSA148.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
CID 5121150
ethyl (4S)-6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 1005329
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
methyl 3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoate
CID 54940521
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
ethyl 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 605145
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate (CID 3401772) is propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate is COC(=O)c1ccc(C2C(C#N)=C(N)OC(CSc3nc4c(cc3C#N)CCC4)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is NTOSJUUOUSFWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-15(2)36-28(34)24-22(14-38-26-19(12-29)11-18-5-4-6-21(18)32-26)37-25(31)20(13-30)23(24)16-7-9-17(10-8-16)27(33)35-3/h7-11,15,23H,4-6,14,31H2,1-3H3.
What are the key properties of propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate?
propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-(4-methoxycarbonylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3401772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).