ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate

C22H32N4O3S2 — CID 3670348

IUPACethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
SMILESCCCSc1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C22H32N4O3S2/c1-5-12-30-20-23-18(25-8-10-26(11-9-25)21(27)28-7-3)17-15-13-22(4,6-2)29-14-16(15)31-19(17)24-20/h5-14H2,1-4H3
InChIKeyOOTFEFLCMMHULN-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.71
Rot. Bonds6

About ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate

ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate (PubChem CID 3670348) has the molecular formula C22H32N4O3S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
PubChem CID3670348
Molecular FormulaC22H32N4O3S2
Molecular Weight464.66 g/mol
Exact Mass464.19
IUPAC Nameethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
SMILESCCCSc1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C22H32N4O3S2/c1-5-12-30-20-23-18(25-8-10-26(11-9-25)21(27)28-7-3)17-15-13-22(4,6-2)29-14-16(15)31-19(17)24-20/h5-14H2,1-4H3
InChIKeyOOTFEFLCMMHULN-UHFFFAOYSA-N
XLogP4.71
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-Amino-6,6-dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-2-ylsulfanyl)-acetic acid
CID 1931641
2-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-N,N-dimethylethanamine
CID 4203174
2-[2-(Dimethylamino)ethylthio]-6,6-dimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-amine
CID 663480
Ethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
CID 664170
(6,6-Dimethyl-2-methylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-aceti c acid
CID 1868051
N-Benzyl-2-(6,6-dimethyl-2-propylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulf anyl)-acetamide
CID 2043296
Ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3236381
N-Benzyl-2-(6-ethyl-6-methyl-2-propylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl sulfanyl)-acetamide
CID 4370638
2-((6,6-dimethyl-2-(methylthio)-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)propanoic acid
CID 3254139
(2-Isopropylsulfanyl-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-ac etic acid
CID 3262924
N'-(6-Ethyl-2-ethylsulfanyl-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)-N,N-dim ethyl-ethane-1,2-diamine
CID 4005485
[(2-ethyl-6,6-dimethyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetic acid
CID 4269647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate (CID 3670348) is ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate is CCCSc1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)COC(C)(CC)C3.
What is the InChIKey of ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate?
The InChIKey is OOTFEFLCMMHULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S2/c1-5-12-30-20-23-18(25-8-10-26(11-9-25)21(27)28-7-3)17-15-13-22(4,6-2)29-14-16(15)31-19(17)24-20/h5-14H2,1-4H3.
What are the key properties of ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate?
ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate has a molecular weight of 464.66 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 3670348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).