1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

C21H28N4OS — CID 94572472

IUPAC1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCN1CCc2sccc2C1)NC[C@@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4OS/c26-21(22-9-12-24-10-7-20-18(16-24)8-13-27-20)23-14-17-6-11-25(15-17)19-4-2-1-3-5-19/h1-5,8,13,17H,6-7,9-12,14-16H2,(H2,22,23,26)/t17-/m0/s1
InChIKeyDFBGJCQNBFRRST-KRWDZBQOSA-N
MW384.55 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea

1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 94572472) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
PubChem CID94572472
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCN1CCc2sccc2C1)NC[C@@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4OS/c26-21(22-9-12-24-10-7-20-18(16-24)8-13-27-20)23-14-17-6-11-25(15-17)19-4-2-1-3-5-19/h1-5,8,13,17H,6-7,9-12,14-16H2,(H2,22,23,26)/t17-/m0/s1
InChIKeyDFBGJCQNBFRRST-KRWDZBQOSA-N
XLogP2.93
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 94119525
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 47139831
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910446
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 51125795
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]urea
CID 124832010
N-ethyl-2-[(1-phenylpyrrolidin-3-yl)methylcarbamoylamino]acetamide
CID 86993830
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94047838
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51084019
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 60569564

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea (CID 94572472) is 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is O=C(NCCN1CCc2sccc2C1)NC[C@@H]1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
The InChIKey is DFBGJCQNBFRRST-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4OS/c26-21(22-9-12-24-10-7-20-18(16-24)8-13-27-20)23-14-17-6-11-25(15-17)19-4-2-1-3-5-19/h1-5,8,13,17H,6-7,9-12,14-16H2,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea?
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 384.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94572472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).