1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid

C18H21N3O5S2 — CID 2406693

IUPAC1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
InChIInChI=1S/C18H21N3O5S2/c1-9-13-15(19-10(2)20-16(13)28-14(9)18(25)26-3)27-8-12(22)21-6-4-11(5-7-21)17(23)24/h11H,4-8H2,1-3H3,(H,23,24)
InChIKeyIITGIJXNMDDSEQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.51
Rot. Bonds5

About 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 2406693) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID2406693
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
InChIInChI=1S/C18H21N3O5S2/c1-9-13-15(19-10(2)20-16(13)28-14(9)18(25)26-3)27-8-12(22)21-6-4-11(5-7-21)17(23)24/h11H,4-8H2,1-3H3,(H,23,24)
InChIKeyIITGIJXNMDDSEQ-UHFFFAOYSA-N
XLogP2.51
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

Ethyl 4-[(4-hydroxycyclohexyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 7998208
Ethyl 4-(2-amino-2-oxoethyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2413168
Ethyl 4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 714518
Ethyl 5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733150
Methyl 4-(3,3-dimethyl-2-oxobutyl)sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2403982
5-Methyl-4-(2-methyl-1-piperidinyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2948575
Ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3236381
4-[[2-[(1,1-Dioxo-3-thiolanyl)amino]-2-oxoethyl]thio]-2,5-dimethyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 4008202
Ethyl 1-[2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 4284428
Ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4832787
Ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4833022
Ethyl 1-[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
CID 4983699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 2406693) is 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid is COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C.
What is the InChIKey of 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is IITGIJXNMDDSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-9-13-15(19-10(2)20-16(13)28-14(9)18(25)26-3)27-8-12(22)21-6-4-11(5-7-21)17(23)24/h11H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 423.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2406693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).