N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide

C19H20N4O2S — CID 70770243

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ncnc4sccc34)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(24)22-17-10-23(18-15-7-8-26-19(15)21-11-20-18)9-16(17)13-3-5-14(25-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyRMRFZHOBVDNDMN-DLBZAZTESA-N
MW368.46 g/mol
LogP2.81
Rot. Bonds4

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide (PubChem CID 70770243) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
PubChem CID70770243
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3ncnc4sccc34)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H20N4O2S/c1-12(24)22-17-10-23(18-15-7-8-26-19(15)21-11-20-18)9-16(17)13-3-5-14(25-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyRMRFZHOBVDNDMN-DLBZAZTESA-N
XLogP2.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide (CID 70770243) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(c3ncnc4sccc34)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
The InChIKey is RMRFZHOBVDNDMN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12(24)22-17-10-23(18-15-7-8-26-19(15)21-11-20-18)9-16(17)13-3-5-14(25-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide has a molecular weight of 368.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70770243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).