N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

About N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 41201806) has the molecular formula C21H28N4O3S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name	N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID	41201806
Molecular Formula	C21H28N4O3S2
Molecular Weight	448.61 g/mol
Exact Mass	448.16
IUPAC Name	N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILES	C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3
InChI	InChI=1S/C21H28N4O3S2/c1-6-9-25-18(27)16-13-8-7-12(2)10-14(13)30-17(16)23-20(25)29-11-15(26)22-19(28)24-21(3,4)5/h6,12H,1,7-11H2,2-5H3,(H2,22,24,26,28)/t12-/m1/s1
InChIKey	IRPQPAPFAOUKHK-GFCCVEGCSA-N
XLogP	3.49
TPSA	93.09 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 41201806) is N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3.

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

The InChIKey is IRPQPAPFAOUKHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H28N4O3S2/c1-6-9-25-18(27)16-13-8-7-12(2)10-14(13)30-17(16)23-20(25)29-11-15(26)22-19(28)24-21(3,4)5/h6,12H,1,7-11H2,2-5H3,(H2,22,24,26,28)/t12-/m1/s1.

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

N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(tert-butylcarbamoyl)-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).