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

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

2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 42977063) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name	2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID	42977063
Molecular Formula	C22H28N4O4S2
Molecular Weight	476.62 g/mol
Exact Mass	476.16
IUPAC Name	2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILES	C=CCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC(C)C3
InChI	InChI=1S/C22H28N4O4S2/c1-3-8-23-21(29)24-17(27)12-31-22-25-19-18(15-7-6-13(2)10-16(15)32-19)20(28)26(22)11-14-5-4-9-30-14/h3,13-14H,1,4-12H2,2H3,(H2,23,24,27,29)
InChIKey	BECMQIKPKNTWNT-UHFFFAOYSA-N
XLogP	2.87
TPSA	102.32 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

The IUPAC name of 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 42977063) is 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

What is the SMILES notation for 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

The canonical SMILES for 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC(C)C3.

What is the InChIKey of 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

The InChIKey is BECMQIKPKNTWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-3-8-23-21(29)24-17(27)12-31-22-25-19-18(15-7-6-13(2)10-16(15)32-19)20(28)26(22)11-14-5-4-9-30-14/h3,13-14H,1,4-12H2,2H3,(H2,23,24,27,29).

What are the key properties of 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?

2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 476.62 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-methyl-4-oxo-3-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 42977063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).