(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H29N3O2S — CID 26353435

IUPAC(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)C)C3
InChIInChI=1S/C26H29N3O2S/c1-16(2)13-27-18-9-10-20-23(12-18)32-25-24(20)26(30)29(15-28-25)14-21-19-7-5-4-6-17(19)8-11-22(21)31-3/h4-8,11,15-16,18,27H,9-10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyCDHTWMBPIZGVAS-SFHVURJKSA-N
MW447.60 g/mol
LogP4.77
Rot. Bonds6

About (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26353435) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID26353435
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)C)C3
InChIInChI=1S/C26H29N3O2S/c1-16(2)13-27-18-9-10-20-23(12-18)32-25-24(20)26(30)29(15-28-25)14-21-19-7-5-4-6-17(19)8-11-22(21)31-3/h4-8,11,15-16,18,27H,9-10,12-14H2,1-3H3/t18-/m0/s1
InChIKeyCDHTWMBPIZGVAS-SFHVURJKSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-methoxynaphthalen-1-yl)methyl]-7-(1-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313578
(7R)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30851915
3-[(2-methoxynaphthalen-1-yl)methyl]-7-(oxolan-2-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313582
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45182224
3-(naphthalen-1-ylmethyl)-7-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313619
7-(cyclopropylamino)-3-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313617
7-(naphthalen-1-ylmethylamino)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 118755980
7-(cyclohexylmethylamino)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313518
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26353435) is (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)C)C3.
What is the InChIKey of (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CDHTWMBPIZGVAS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16(2)13-27-18-9-10-20-23(12-18)32-25-24(20)26(30)29(15-28-25)14-21-19-7-5-4-6-17(19)8-11-22(21)31-3/h4-8,11,15-16,18,27H,9-10,12-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 447.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[(2-methoxynaphthalen-1-yl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).