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

C23H25N3O3S — CID 7875695

IUPACN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C23H25N3O3S/c27-20(26(13-17-9-6-12-29-17)16-7-2-1-3-8-16)14-25-15-24-22-21(23(25)28)18-10-4-5-11-19(18)30-22/h6-7,9,12,15H,1-5,8,10-11,13-14H2
InChIKeyMJRGNGPHDGRPQJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.42
Rot. Bonds5

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

N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 7875695) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID7875695
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N(Cc1ccco1)C1=CCCCC1
InChIInChI=1S/C23H25N3O3S/c27-20(26(13-17-9-6-12-29-17)16-7-2-1-3-8-16)14-25-15-24-22-21(23(25)28)18-10-4-5-11-19(18)30-22/h6-7,9,12,15H,1-5,8,10-11,13-14H2
InChIKeyMJRGNGPHDGRPQJ-UHFFFAOYSA-N
XLogP4.42
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-phenyl-N-prop-2-enylacetamide
CID 8576857
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220
3-[2-(2-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629422
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 42952201
N-methyl-N-[(2-methylphenyl)methyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886099
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573450
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573508
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573497
(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 23934329
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 46817913
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 7875695) is N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N(Cc1ccco1)C1=CCCCC1.
What is the InChIKey of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is MJRGNGPHDGRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-20(26(13-17-9-6-12-29-17)16-7-2-1-3-8-16)14-25-15-24-22-21(23(25)28)18-10-4-5-11-19(18)30-22/h6-7,9,12,15H,1-5,8,10-11,13-14H2.
What are the key properties of N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 423.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexen-1-yl)-N-(furan-2-ylmethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 7875695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).