N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

C23H23N3O3S2 — CID 1435211

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O3S2/c27-19(24-10-13-5-8-16-17(9-13)29-12-28-16)11-30-22-20-15-3-1-2-4-18(15)31-23(20)26-21(25-22)14-6-7-14/h5,8-9,14H,1-4,6-7,10-12H2,(H,24,27)
InChIKeyVHYMTONJMUPWNU-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.58
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (PubChem CID 1435211) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
PubChem CID1435211
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O3S2/c27-19(24-10-13-5-8-16-17(9-13)29-12-28-16)11-30-22-20-15-3-1-2-4-18(15)31-23(20)26-21(25-22)14-6-7-14/h5,8-9,14H,1-4,6-7,10-12H2,(H,24,27)
InChIKeyVHYMTONJMUPWNU-UHFFFAOYSA-N
XLogP4.58
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide (CID 1435211) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
The InChIKey is VHYMTONJMUPWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-19(24-10-13-5-8-16-17(9-13)29-12-28-16)11-30-22-20-15-3-1-2-4-18(15)31-23(20)26-21(25-22)14-6-7-14/h5,8-9,14H,1-4,6-7,10-12H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 1435211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).