tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C28H29ClN6O3S — CID 155813958

IUPACtert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCc1ccc(NC(=O)Nc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)OC(C)(C)C)C5)cc2)cc1Cl
InChIInChI=1S/C28H29ClN6O3S/c1-16-5-6-19(13-21(16)29)34-26(36)33-18-9-7-17(8-10-18)32-24-23-20-11-12-35(27(37)38-28(2,3)4)14-22(20)39-25(23)31-15-30-24/h5-10,13,15H,11-12,14H2,1-4H3,(H,30,31,32)(H2,33,34,36)
InChIKeyKTBCVBDGWQBPJG-UHFFFAOYSA-N
MW565.10 g/mol
LogP7.33
Rot. Bonds4

About tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 155813958) has the molecular formula C28H29ClN6O3S and a molecular weight of 565.10 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID155813958
Molecular FormulaC28H29ClN6O3S
Molecular Weight565.10 g/mol
Exact Mass564.17
IUPAC Nametert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCc1ccc(NC(=O)Nc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)OC(C)(C)C)C5)cc2)cc1Cl
InChIInChI=1S/C28H29ClN6O3S/c1-16-5-6-19(13-21(16)29)34-26(36)33-18-9-7-17(8-10-18)32-24-23-20-11-12-35(27(37)38-28(2,3)4)14-22(20)39-25(23)31-15-30-24/h5-10,13,15H,11-12,14H2,1-4H3,(H,30,31,32)(H2,33,34,36)
InChIKeyKTBCVBDGWQBPJG-UHFFFAOYSA-N
XLogP7.33
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155813954
(E)-1-[3-(4-chloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(methylamino)but-2-en-1-one
CID 143544984
(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
CID 68716400
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147
1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
CID 167459125
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-thiomorpholin-4-ylbut-2-en-1-one
CID 66877709
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
ethyl 2-[4-[4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 123336651
4-(dimethylamino)-1-[3-(4-fluoro-3-methylanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 66877500
1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one
CID 88987091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 155813958) is tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is Cc1ccc(NC(=O)Nc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)OC(C)(C)C)C5)cc2)cc1Cl.
What is the InChIKey of tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is KTBCVBDGWQBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3S/c1-16-5-6-19(13-21(16)29)34-26(36)33-18-9-7-17(8-10-18)32-24-23-20-11-12-35(27(37)38-28(2,3)4)14-22(20)39-25(23)31-15-30-24/h5-10,13,15H,11-12,14H2,1-4H3,(H,30,31,32)(H2,33,34,36).
What are the key properties of tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 565.10 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3-chloro-4-methylphenyl)carbamoylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 155813958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).