2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C17H15N3O2S — CID 135927962

IUPAC2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N3O2S/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyPCRTYXJARRBTQP-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.46
Rot. Bonds3

About 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927962) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927962
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N3O2S/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyPCRTYXJARRBTQP-UHFFFAOYSA-N
XLogP3.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 18a
CID 135927969
Benzothienopyrimidinone deriv., 18b
CID 135927970
Benzothienopyrimidinone deriv., 14e
CID 135927948
Benzothienopyrimidinone deriv., 14l
CID 135927951
2-({3-[2-(diethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-furylmethyl)acetamide
CID 3237367
2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6212799
N-(4-ethoxyphenyl)-2-{4-methyl-6-oxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide
CID 27372256
N-[(3-methoxyphenyl)methyl]-2-{4-methyl-6-oxo-8-thia-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide
CID 27372290
6-(furan-3-yl)-4-oxo-N-(thiophen-2-ylmethyl)-8-(trifluoromethyl)-3H-quinazoline-2-carboxamide
CID 136431007
2-(2-ethyl-9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-furylmethyl)acetamide
CID 50773510
2-(9-fluoro-2-methyl-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-furylmethyl)acetamide
CID 50773700
2-(9-fluoro-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-furylmethyl)acetamide
CID 50774074

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927962) is 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is PCRTYXJARRBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 325.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(furan-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).