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

C19H21N3O2S2 — CID 651813

IUPAC2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H21N3O2S2/c1-2-15-21-18(25-11-16(23)20-10-12-6-5-9-24-12)17-13-7-3-4-8-14(13)26-19(17)22-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,23)
InChIKeySHVQDYUDVRFCFR-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.13
Rot. Bonds6

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

2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 651813) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID651813
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H21N3O2S2/c1-2-15-21-18(25-11-16(23)20-10-12-6-5-9-24-12)17-13-7-3-4-8-14(13)26-19(17)22-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,23)
InChIKeySHVQDYUDVRFCFR-UHFFFAOYSA-N
XLogP4.13
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 651813) is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCc1nc(SCC(=O)NCc2ccco2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SHVQDYUDVRFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-2-15-21-18(25-11-16(23)20-10-12-6-5-9-24-12)17-13-7-3-4-8-14(13)26-19(17)22-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,23).
What are the key properties of 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 387.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 651813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).