2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

C19H21N3O3S2 — CID 3206592

IUPAC2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1
InChIInChI=1S/C19H21N3O3S2/c1-25-11-16(23)22(9-12-5-4-8-26-12)10-15-20-18(24)17-13-6-2-3-7-14(13)27-19(17)21-15/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,20,21,24)
InChIKeyWXJWRVYXRPXBLS-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.10
Rot. Bonds6

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

2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3206592) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3206592
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1
InChIInChI=1S/C19H21N3O3S2/c1-25-11-16(23)22(9-12-5-4-8-26-12)10-15-20-18(24)17-13-6-2-3-7-14(13)27-19(17)21-15/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,20,21,24)
InChIKeyWXJWRVYXRPXBLS-UHFFFAOYSA-N
XLogP3.10
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide with MolForge

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Related Compounds

3-fluoro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3206589
2-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8784962
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11907662
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8014982
N-benzyl-3-chloro-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]benzamide
CID 1440238
[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
CID 8784963
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015826
10-[[[(2S)-2-hydroxy-3-methoxypropyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183930
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 9023179

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3206592) is 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide is COCC(=O)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1.
What is the InChIKey of 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is WXJWRVYXRPXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-25-11-16(23)22(9-12-5-4-8-26-12)10-15-20-18(24)17-13-6-2-3-7-14(13)27-19(17)21-15/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,20,21,24).
What are the key properties of 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide?
2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3206592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).