2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

C16H15F3N4O2S — CID 143006693

IUPAC2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
SMILESCc1ccsc1-c1c(C)c2nc[nH]c(=O)c2n1CCNC(=O)C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-8-3-6-26-13(8)11-9(2)10-12(14(24)22-7-21-10)23(11)5-4-20-15(25)16(17,18)19/h3,6-7H,4-5H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyYXEPUBIONOQZJZ-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.75
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (PubChem CID 143006693) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
PubChem CID143006693
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
SMILESCc1ccsc1-c1c(C)c2nc[nH]c(=O)c2n1CCNC(=O)C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-8-3-6-26-13(8)11-9(2)10-12(14(24)22-7-21-10)23(11)5-4-20-15(25)16(17,18)19/h3,6-7H,4-5H2,1-2H3,(H,20,25)(H,21,22,24)
InChIKeyYXEPUBIONOQZJZ-UHFFFAOYSA-N
XLogP2.75
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-Deaza-9-(3-thienylmethyl)guanine
CID 135512468
3-[(2-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
CID 25243788
7-Thiophen-3-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135474205
2-Amino-7-thiophen-2-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135535919
3-[(4-Fluorophenyl)methyl]-5-methyl-4-thieno[3,4]pyrrolo[1,3-d]pyrimidinone
CID 44246515
10-Acetamido-8-fluoro-3-methyl-N-(3-methylbutyl)-1-oxo-2-[(thiophen-2-YL)methyl]-1H,2H,3H,4H-pyrazino[1,2-A]indole-3-carboxamide
CID 12186996
3-{8-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(thiophen-2-yl)methyl]propanamide
CID 30848861
2-{8-methyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-3-yl}-N-[(thiophen-2-yl)methyl]acetamide
CID 30849765
2-(3-butyl-4-oxo-7-phenyl-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 49673321
5-Fluoro-1-methyl-3-(2-oxopyrrolidin-1-YL)-N-[2-(thiophen-2-YL)ethyl]-1H-indole-2-carboxamide
CID 20915787
4-(4-fluorophenyl)-N-(2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)ethyl)-1H-pyrrole-2-carboxamide
CID 91632372
N-[2-[6-(3-chlorothiophen-2-yl)-4-sulfanylidene-7-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4-fluorobenzamide
CID 11692411

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (CID 143006693) is 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is Cc1ccsc1-c1c(C)c2nc[nH]c(=O)c2n1CCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
The InChIKey is YXEPUBIONOQZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-8-3-6-26-13(8)11-9(2)10-12(14(24)22-7-21-10)23(11)5-4-20-15(25)16(17,18)19/h3,6-7H,4-5H2,1-2H3,(H,20,25)(H,21,22,24).
What are the key properties of 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide has a molecular weight of 384.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[7-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is sourced from PubChem (CID 143006693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).