methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

C19H25N3O3S — CID 2461200

IUPACmethyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)CC1
InChIInChI=1S/C19H25N3O3S/c1-11-3-4-13-14(9-11)26-18-16(13)17(23)20-15(21-18)10-22-7-5-12(6-8-22)19(24)25-2/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-/m1/s1
InChIKeyHZIXZPNOMTWYGE-LLVKDONJSA-N
MW375.49 g/mol
LogP2.49
Rot. Bonds3

About methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate

methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 2461200) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID2461200
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Namemethyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)CC1
InChIInChI=1S/C19H25N3O3S/c1-11-3-4-13-14(9-11)26-18-16(13)17(23)20-15(21-18)10-22-7-5-12(6-8-22)19(24)25-2/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-/m1/s1
InChIKeyHZIXZPNOMTWYGE-LLVKDONJSA-N
XLogP2.49
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

(7S)-2-[(4-acetylpiperazin-1-yl)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464115
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4683509
(7S)-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2463659
1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidine-4-carboxamide
CID 2461099
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928866
(7R)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928865
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
(7R)-7-tert-butyl-2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1456488
7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 119562162
methyl 1-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 8584166

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate (CID 2461200) is methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)CC1.
What is the InChIKey of methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is HZIXZPNOMTWYGE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-11-3-4-13-14(9-11)26-18-16(13)17(23)20-15(21-18)10-22-7-5-12(6-8-22)19(24)25-2/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-/m1/s1.
What are the key properties of methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2461200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).