(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

About (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 98754533) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name	(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID	98754533
Molecular Formula	C22H33N3O2S
Molecular Weight	403.59 g/mol
Exact Mass	403.23
IUPAC Name	(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILES	C=CCC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C
InChI	InChI=1S/C22H33N3O2S/c1-5-6-7-16(26)12-25(11-14(2)3)13-19-23-21(27)20-17-9-8-15(4)10-18(17)28-22(20)24-19/h5,14-16,26H,1,6-13H2,2-4H3,(H,23,24,27)/t15-,16-/m0/s1
InChIKey	QXBWSIXUXTWQJK-HOTGVXAUSA-N
XLogP	3.89
TPSA	69.22 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 98754533) is (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)CC(C)C.

What is the InChIKey of (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is QXBWSIXUXTWQJK-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-5-6-7-16(26)12-25(11-14(2)3)13-19-23-21(27)20-17-9-8-15(4)10-18(17)28-22(20)24-19/h5,14-16,26H,1,6-13H2,2-4H3,(H,23,24,27)/t15-,16-/m0/s1.

What are the key properties of (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98754533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).