2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine

C31H42ClN3O3S3 — CID 146569029

IUPAC2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine
SMILESCCc1cc2c(s1)C(CNCC1OCC(C(C)CNCC3OCCc4sccc43)c3sc(Cl)cc31)COC2CNC
InChIInChI=1S/C31H42ClN3O3S3/c1-4-20-9-22-25(13-33-3)37-16-19(30(22)40-20)12-35-15-27-23-10-29(32)41-31(23)24(17-38-27)18(2)11-34-14-26-21-6-8-39-28(21)5-7-36-26/h6,8-10,18-19,24-27,33-35H,4-5,7,11-17H2,1-3H3
InChIKeyIOYPWCNXTCRQBC-UHFFFAOYSA-N
MW636.35 g/mol
LogP6.45
Rot. Bonds12

About 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine

2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine (PubChem CID 146569029) has the molecular formula C31H42ClN3O3S3 and a molecular weight of 636.35 g/mol. Its IUPAC name is 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine
PubChem CID146569029
Molecular FormulaC31H42ClN3O3S3
Molecular Weight636.35 g/mol
Exact Mass635.21
IUPAC Name2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine
SMILESCCc1cc2c(s1)C(CNCC1OCC(C(C)CNCC3OCCc4sccc43)c3sc(Cl)cc31)COC2CNC
InChIInChI=1S/C31H42ClN3O3S3/c1-4-20-9-22-25(13-33-3)37-16-19(30(22)40-20)12-35-15-27-23-10-29(32)41-31(23)24(17-38-27)18(2)11-34-14-26-21-6-8-39-28(21)5-7-36-26/h6,8-10,18-19,24-27,33-35H,4-5,7,11-17H2,1-3H3
InChIKeyIOYPWCNXTCRQBC-UHFFFAOYSA-N
XLogP6.45
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.35
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine?
The IUPAC name of 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine (CID 146569029) is 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine?
The canonical SMILES for 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine is CCc1cc2c(s1)C(CNCC1OCC(C(C)CNCC3OCCc4sccc43)c3sc(Cl)cc31)COC2CNC.
What is the InChIKey of 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine?
The InChIKey is IOYPWCNXTCRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN3O3S3/c1-4-20-9-22-25(13-33-3)37-16-19(30(22)40-20)12-35-15-27-23-10-29(32)41-31(23)24(17-38-27)18(2)11-34-14-26-21-6-8-39-28(21)5-7-36-26/h6,8-10,18-19,24-27,33-35H,4-5,7,11-17H2,1-3H3.
What are the key properties of 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine?
2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine has a molecular weight of 636.35 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[[2-ethyl-4-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]methylamino]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyran-7-yl]-N-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 146569029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).