N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

C27H23FN4O2S2 — CID 167847485

IUPACN-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCCN(C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1)C(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C27H23FN4O2S2/c1-3-32(25(20-6-4-5-13-29-20)17-8-10-18(28)11-9-17)23(33)14-22-30-26(34)24-19(15-35-27(24)31-22)21-12-7-16(2)36-21/h4-13,15,25H,3,14H2,1-2H3,(H,30,31,34)
InChIKeyJSGRTPQVINSACJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.74
Rot. Bonds7

About N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide

N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 167847485) has the molecular formula C27H23FN4O2S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
PubChem CID167847485
Molecular FormulaC27H23FN4O2S2
Molecular Weight518.64 g/mol
Exact Mass518.12
IUPAC NameN-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCCN(C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1)C(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C27H23FN4O2S2/c1-3-32(25(20-6-4-5-13-29-20)17-8-10-18(28)11-9-17)23(33)14-22-30-26(34)24-19(15-35-27(24)31-22)21-12-7-16(2)36-21/h4-13,15,25H,3,14H2,1-2H3,(H,30,31,34)
InChIKeyJSGRTPQVINSACJ-UHFFFAOYSA-N
XLogP5.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide (CID 167847485) is N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is CCN(C(=O)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1)C(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
The InChIKey is JSGRTPQVINSACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2S2/c1-3-32(25(20-6-4-5-13-29-20)17-8-10-18(28)11-9-17)23(33)14-22-30-26(34)24-19(15-35-27(24)31-22)21-12-7-16(2)36-21/h4-13,15,25H,3,14H2,1-2H3,(H,30,31,34).
What are the key properties of N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide?
N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 518.64 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 167847485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).