10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H17N3OS — CID 7912530

IUPAC10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CNc2ccc3ccccc3c2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H17N3OS/c24-19-18-15-6-3-7-16(15)25-20(18)23-17(22-19)11-21-14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,21H,3,6-7,11H2,(H,22,23,24)
InChIKeyBNIGZAJPCOVMNV-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.24
Rot. Bonds3

About 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7912530) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7912530
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CNc2ccc3ccccc3c2)nc2sc3c(c12)CCC3
InChIInChI=1S/C20H17N3OS/c24-19-18-15-6-3-7-16(15)25-20(18)23-17(22-19)11-21-14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,21H,3,6-7,11H2,(H,22,23,24)
InChIKeyBNIGZAJPCOVMNV-UHFFFAOYSA-N
XLogP4.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(2-cyclopropylpropan-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 75449358
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586120
10-[(prop-2-enylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24714764
(2R)-N-naphthalen-2-yl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2115824
2-[[[(4-methoxyphenyl)-phenylmethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42918151
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8585475
10-[(4-benzyl-1,4-diazepan-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 16618271
2-[(N-methylanilino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2697513
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 2714010
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265

Frequently Asked Questions

What is the IUPAC name of 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7912530) is 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CNc2ccc3ccccc3c2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is BNIGZAJPCOVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c24-19-18-15-6-3-7-16(15)25-20(18)23-17(22-19)11-21-14-9-8-12-4-1-2-5-13(12)10-14/h1-2,4-5,8-10,21H,3,6-7,11H2,(H,22,23,24).
What are the key properties of 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 347.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(naphthalen-2-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).