3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile

C21H21ClN4OS — CID 15432463

IUPAC3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(CNc2nc(CCC#N)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-27-16-9-8-13(11-15(16)22)12-24-20-19-14-5-2-3-6-17(14)28-21(19)26-18(25-20)7-4-10-23/h8-9,11H,2-7,12H2,1H3,(H,24,25,26)
InChIKeyIVPRGZDXVHWNSQ-UHFFFAOYSA-N
MW412.95 g/mol
LogP5.30
Rot. Bonds6

About 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile

3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile (PubChem CID 15432463) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
PubChem CID15432463
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
SMILESCOc1ccc(CNc2nc(CCC#N)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H21ClN4OS/c1-27-16-9-8-13(11-15(16)22)12-24-20-19-14-5-2-3-6-17(14)28-21(19)26-18(25-20)7-4-10-23/h8-9,11H,2-7,12H2,1H3,(H,24,25,26)
InChIKeyIVPRGZDXVHWNSQ-UHFFFAOYSA-N
XLogP5.30
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile (CID 15432463) is 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile is COc1ccc(CNc2nc(CCC#N)nc3sc4c(c23)CCCC4)cc1Cl.
What is the InChIKey of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile?
The InChIKey is IVPRGZDXVHWNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-27-16-9-8-13(11-15(16)22)12-24-20-19-14-5-2-3-6-17(14)28-21(19)26-18(25-20)7-4-10-23/h8-9,11H,2-7,12H2,1H3,(H,24,25,26).
What are the key properties of 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile?
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile has a molecular weight of 412.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 15432463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).