(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C16H20N2O2S — CID 512567

IUPAC(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCCC(C)[C@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIInChI=1S/C16H20N2O2S/c1-4-9(2)12-8-17-14-11-7-10(20-3)5-6-13(11)21-15(14)16(19)18-12/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,19)/t9?,12-/m1/s1
InChIKeyRZKDGWRRBLNNCG-FFFFSGIJSA-N
MW304.41 g/mol
LogP3.48
Rot. Bonds3

About (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512567) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512567
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCCC(C)[C@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIInChI=1S/C16H20N2O2S/c1-4-9(2)12-8-17-14-11-7-10(20-3)5-6-13(11)21-15(14)16(19)18-12/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,19)/t9?,12-/m1/s1
InChIKeyRZKDGWRRBLNNCG-FFFFSGIJSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512567) is (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is CCC(C)[C@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1.
What is the InChIKey of (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is RZKDGWRRBLNNCG-FFFFSGIJSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-9(2)12-8-17-14-11-7-10(20-3)5-6-13(11)21-15(14)16(19)18-12/h5-7,9,12,17H,4,8H2,1-3H3,(H,18,19)/t9?,12-/m1/s1.
What are the key properties of (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 304.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butan-2-yl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).