2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

C21H25F2N3O5S — CID 118010126

IUPAC2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CC2CC2(F)F)c1=O
InChIInChI=1S/C21H25F2N3O5S/c1-3-25-17(29)15-11(2)16(18(30)24-6-4-12(5-7-24)8-14(27)28)32-19(15)26(20(25)31)10-13-9-21(13,22)23/h12-13H,3-10H2,1-2H3,(H,27,28)
InChIKeyNXAHWPODKKIJCU-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.54
Rot. Bonds6

About 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 118010126) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
PubChem CID118010126
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Name2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CC2CC2(F)F)c1=O
InChIInChI=1S/C21H25F2N3O5S/c1-3-25-17(29)15-11(2)16(18(30)24-6-4-12(5-7-24)8-14(27)28)32-19(15)26(20(25)31)10-13-9-21(13,22)23/h12-13H,3-10H2,1-2H3,(H,27,28)
InChIKeyNXAHWPODKKIJCU-UHFFFAOYSA-N
XLogP2.54
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethyl-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118016229
N,3-diethyl-N-(2-hydroxy-2-methylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155526277
N,3-diethyl-N-(2-hydroxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155529645
N,N-diethyl-3-(2-methoxyethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 155549654
Thieno(2,3-d)pyrimidine-1(2H)-acetic acid, 3,4-dihydro-3-butyl-5,6-dimethyl-2,4-dioxo-
CID 3075769
Ethyl 1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-3-carboxylate
CID 44045089
3,5-Diethyl-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 91669198
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethyl)prop-2-enyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118009627
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118009664
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-[2-(trifluoromethylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010237
2-[1-[3-Ethyl-5-methyl-2,4-dioxo-1-(4,4,4-trifluorobutyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010522
2-[1-[3-[2-(4-Fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010523

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (CID 118010126) is 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is CCn1c(=O)c2c(C)c(C(=O)N3CCC(CC(=O)O)CC3)sc2n(CC2CC2(F)F)c1=O.
What is the InChIKey of 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is NXAHWPODKKIJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c1-3-25-17(29)15-11(2)16(18(30)24-6-4-12(5-7-24)8-14(27)28)32-19(15)26(20(25)31)10-13-9-21(13,22)23/h12-13H,3-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 469.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2,2-difluorocyclopropyl)methyl]-3-ethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118010126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).