N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C20H22N4O2S2 — CID 24979516

IUPACN-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1cccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C20H22N4O2S2/c1-11-6-5-9-15(21-11)22-18(25)12(2)27-10-16-23-19(26)17-13-7-3-4-8-14(13)28-20(17)24-16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,22,25)(H,23,24,26)
InChIKeyXMRXMSRSEBVLTI-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.83
Rot. Bonds5

About N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 24979516) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID24979516
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCc1cccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1
InChIInChI=1S/C20H22N4O2S2/c1-11-6-5-9-15(21-11)22-18(25)12(2)27-10-16-23-19(26)17-13-7-3-4-8-14(13)28-20(17)24-16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,22,25)(H,23,24,26)
InChIKeyXMRXMSRSEBVLTI-UHFFFAOYSA-N
XLogP3.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 24979516) is N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1cccc(NC(=O)C(C)SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is XMRXMSRSEBVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-11-6-5-9-15(21-11)22-18(25)12(2)27-10-16-23-19(26)17-13-7-3-4-8-14(13)28-20(17)24-16/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,21,22,25)(H,23,24,26).
What are the key properties of N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 414.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 24979516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).