N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C18H19N3O2S2 — CID 1068336

IUPACN-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H19N3O2S2/c1-11-20-17(24-10-15(22)19-9-12-5-4-8-23-12)16-13-6-2-3-7-14(13)25-18(16)21-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,22)
InChIKeyXVDMGXNXMPYLQK-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.88
Rot. Bonds5

About N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 1068336) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID1068336
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC NameN-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H19N3O2S2/c1-11-20-17(24-10-15(22)19-9-12-5-4-8-23-12)16-13-6-2-3-7-14(13)25-18(16)21-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,22)
InChIKeyXVDMGXNXMPYLQK-UHFFFAOYSA-N
XLogP3.88
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 1068336) is N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is XVDMGXNXMPYLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-11-20-17(24-10-15(22)19-9-12-5-4-8-23-12)16-13-6-2-3-7-14(13)25-18(16)21-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,22).
What are the key properties of N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 1068336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).