2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

C22H31N5OS — CID 118129692

IUPAC2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(C(=O)Cc2nc(NCC3CC3)c3c4c(sc3n2)CCCC4)C1
InChIInChI=1S/C22H31N5OS/c1-26(2)15-9-10-27(13-15)19(28)11-18-24-21(23-12-14-7-8-14)20-16-5-3-4-6-17(16)29-22(20)25-18/h14-15H,3-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyVCOJBABXNSUKPZ-HNNXBMFYSA-N
MW413.59 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone

2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 118129692) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID118129692
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)[C@H]1CCN(C(=O)Cc2nc(NCC3CC3)c3c4c(sc3n2)CCCC4)C1
InChIInChI=1S/C22H31N5OS/c1-26(2)15-9-10-27(13-15)19(28)11-18-24-21(23-12-14-7-8-14)20-16-5-3-4-6-17(16)29-22(20)25-18/h14-15H,3-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyVCOJBABXNSUKPZ-HNNXBMFYSA-N
XLogP3.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 118129692) is 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is CN(C)[C@H]1CCN(C(=O)Cc2nc(NCC3CC3)c3c4c(sc3n2)CCCC4)C1.
What is the InChIKey of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is VCOJBABXNSUKPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-26(2)15-9-10-27(13-15)19(28)11-18-24-21(23-12-14-7-8-14)20-16-5-3-4-6-17(16)29-22(20)25-18/h14-15H,3-13H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of 2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone?
2-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 413.59 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-[4-(cyclopropylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118129692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).