2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C28H35N7O5S — CID 139377532

IUPAC2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccccc1[C@H](CN1c2sc(-n3nccn3)c(C)c2C(=O)N(C(C)(C)C(=O)NC(C)C)C1O)OCCC#N
InChIInChI=1S/C28H35N7O5S/c1-17(2)32-26(37)28(4,5)34-23(36)22-18(3)24(35-30-13-14-31-35)41-25(22)33(27(34)38)16-21(40-15-9-12-29)19-10-7-8-11-20(19)39-6/h7-8,10-11,13-14,17,21,27,38H,9,15-16H2,1-6H3,(H,32,37)/t21-,27?/m0/s1
InChIKeyQHCVOZYYUPOUKU-LWAJAQLZSA-N
MW581.70 g/mol
LogP3.16
Rot. Bonds11

About 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 139377532) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID139377532
Molecular FormulaC28H35N7O5S
Molecular Weight581.70 g/mol
Exact Mass581.24
IUPAC Name2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccccc1[C@H](CN1c2sc(-n3nccn3)c(C)c2C(=O)N(C(C)(C)C(=O)NC(C)C)C1O)OCCC#N
InChIInChI=1S/C28H35N7O5S/c1-17(2)32-26(37)28(4,5)34-23(36)22-18(3)24(35-30-13-14-31-35)41-25(22)33(27(34)38)16-21(40-15-9-12-29)19-10-7-8-11-20(19)39-6/h7-8,10-11,13-14,17,21,27,38H,9,15-16H2,1-6H3,(H,32,37)/t21-,27?/m0/s1
InChIKeyQHCVOZYYUPOUKU-LWAJAQLZSA-N
XLogP3.16
TPSA145.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 139377532) is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccccc1[C@H](CN1c2sc(-n3nccn3)c(C)c2C(=O)N(C(C)(C)C(=O)NC(C)C)C1O)OCCC#N.
What is the InChIKey of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is QHCVOZYYUPOUKU-LWAJAQLZSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-17(2)32-26(37)28(4,5)34-23(36)22-18(3)24(35-30-13-14-31-35)41-25(22)33(27(34)38)16-21(40-15-9-12-29)19-10-7-8-11-20(19)39-6/h7-8,10-11,13-14,17,21,27,38H,9,15-16H2,1-6H3,(H,32,37)/t21-,27?/m0/s1.
What are the key properties of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 581.70 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-2-hydroxy-5-methyl-4-oxo-6-(triazol-2-yl)-2H-thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 139377532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).