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

C17H22N4OS — CID 6598775

IUPAC(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCC[C@@H]2C(N)=O)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C17H22N4OS/c1-9-5-6-11-13(8-9)23-17-14(11)16(19-10(2)20-17)21-7-3-4-12(21)15(18)22/h9,12H,3-8H2,1-2H3,(H2,18,22)/t9-,12-/m1/s1
InChIKeyLGOLDDDZLBZCIA-BXKDBHETSA-N
MW330.46 g/mol
LogP2.58
Rot. Bonds2

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

(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 6598775) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID6598775
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1nc(N2CCC[C@@H]2C(N)=O)c2c3c(sc2n1)C[C@H](C)CC3
InChIInChI=1S/C17H22N4OS/c1-9-5-6-11-13(8-9)23-17-14(11)16(19-10(2)20-17)21-7-3-4-12(21)15(18)22/h9,12H,3-8H2,1-2H3,(H2,18,22)/t9-,12-/m1/s1
InChIKeyLGOLDDDZLBZCIA-BXKDBHETSA-N
XLogP2.58
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058943
(2R)-1-[10-[(4-methylpiperidin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]pyrrolidine-2-carboxamide
CID 9113279
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
2,7-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909717
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
1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
[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
ethyl 2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3200162
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249
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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 6598775) is (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is Cc1nc(N2CCC[C@@H]2C(N)=O)c2c3c(sc2n1)C[C@H](C)CC3.
What is the InChIKey of (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is LGOLDDDZLBZCIA-BXKDBHETSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-9-5-6-11-13(8-9)23-17-14(11)16(19-10(2)20-17)21-7-3-4-12(21)15(18)22/h9,12H,3-8H2,1-2H3,(H2,18,22)/t9-,12-/m1/s1.
What are the key properties of (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
(2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(7R)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 6598775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).