1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C17H21N3O2S — CID 122058943

IUPAC1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2CCCC2C(=O)O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H21N3O2S/c1-9-5-6-11-13(8-9)23-16-14(11)15(18-10(2)19-16)20-7-3-4-12(20)17(21)22/h9,12H,3-8H2,1-2H3,(H,21,22)
InChIKeyCFAYCLQMCOSQNW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.18
Rot. Bonds2

About 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122058943) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID122058943
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2CCCC2C(=O)O)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C17H21N3O2S/c1-9-5-6-11-13(8-9)23-16-14(11)15(18-10(2)19-16)20-7-3-4-12(20)17(21)22/h9,12H,3-8H2,1-2H3,(H,21,22)
InChIKeyCFAYCLQMCOSQNW-UHFFFAOYSA-N
XLogP3.18
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 6598775
cyclohexyl-[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466569
(7R)-2,7-dimethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2580256
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909717
1-(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058931
(2R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051751
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909527
[4-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1466567
4-[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 1452133
4-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3212859
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 122058943) is 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is Cc1nc(N2CCCC2C(=O)O)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is CFAYCLQMCOSQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-9-5-6-11-13(8-9)23-16-14(11)15(18-10(2)19-16)20-7-3-4-12(20)17(21)22/h9,12H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122058943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).