(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

C15H18N4O2S2 — CID 7886380

IUPAC(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H18N4O2S2/c1-8(12(20)19-15(21)16-2)22-13-11-9-5-3-4-6-10(9)23-14(11)18-7-17-13/h7-8H,3-6H2,1-2H3,(H2,16,19,20,21)/t8-/m1/s1
InChIKeyOPNCMGAEHKRPBF-MRVPVSSYSA-N
MW350.47 g/mol
LogP2.51
Rot. Bonds3

About (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide

(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (PubChem CID 7886380) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
PubChem CID7886380
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C15H18N4O2S2/c1-8(12(20)19-15(21)16-2)22-13-11-9-5-3-4-6-10(9)23-14(11)18-7-17-13/h7-8H,3-6H2,1-2H3,(H2,16,19,20,21)/t8-/m1/s1
InChIKeyOPNCMGAEHKRPBF-MRVPVSSYSA-N
XLogP2.51
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
N-(benzylcarbamoyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 46618436
(2S)-N-(4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886645
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
(2R)-N-(2-propan-2-ylpyrazol-3-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886161
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886910
(2S)-N-(2-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2603353
(2S)-N-(furan-2-ylmethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886364
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886167
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide (CID 7886380) is (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is CNC(=O)NC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
The InChIKey is OPNCMGAEHKRPBF-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-8(12(20)19-15(21)16-2)22-13-11-9-5-3-4-6-10(9)23-14(11)18-7-17-13/h7-8H,3-6H2,1-2H3,(H2,16,19,20,21)/t8-/m1/s1.
What are the key properties of (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide?
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide has a molecular weight of 350.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide is sourced from PubChem (CID 7886380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).